Molybdenum(4+) tetrakis{2-methyl-3,5,6-tris(oxomethylidene)-4-[(2,4,6-trimethylphenyl)methyl]cyclohex-1-ene-1-carboxylate}
CAS Number: 63172-27-0
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Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.[Mo+4]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
Mo.C21H17O5.C21H17O5.C21H17O5.C21H17O5
Molecular Weight
349.361
Drug-likeness
-3.9896
CAS
63172-27-0
InChI key
UQVJCZUWUCMFNV-UHFFFAOYSA-J
SMILES
Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.[Mo+4]
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 63172-27-0 |
| Molecule Name | Molybdenum(4+) tetrakis{2-methyl-3,5,6-tris(oxomethylidene)-4-[(2,4,6-trimethylphenyl)methyl]cyclohex-1-ene-1-carboxylate} |
| Molecular Formula | Mo.C21H17O5.C21H17O5.C21H17O5.C21H17O5 |
| SMILES | Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.Cc1cc(C)c(CC(C(C(C)=C(C([O-])=O)C2=C=O)=C=O)C2=C=O)c(C)c1.[Mo+4] |
| InChI | InChI=1S/4C21H18O5.Mo/c4*1-11-5-12(2)15(13(3)6-11)7-16-17(8-22)14(4)20(21(25)26)19(10-24)18(16)9-23;/h4*5-6,16H,7H2,1-4H3,(H,25,26);/q;;;;+4/p-4 |
| InChI Key | UQVJCZUWUCMFNV-UHFFFAOYSA-J |
| CanonicalSyTyLFy | 8e4db4d46efce7fe |
| TotalMolweight | 1493.38 |
| Molecular Weight | 349.361 |
| MonoisotopicMass | 349.1076 |
| CLogP | 0.9391 |
| CLogS | -3.471 |
| H Acceptors | 5 |
| TotalSurfaceArea | 274.07 |
| Relative PSA | 0.24242 |
| PolarSurfaceArea | 91.34 |
| Drug-likeness | -3.9896 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Shape Index | 0.46154 |
| Molecula Flexibility | 0.4374 |
| Molecular Complexity | 0.89985 |
| Fragments | 5 |
| Non HAtoms | 26 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 | ChemrytIQ |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 | ChemrytIQ |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 | ChemrytIQ |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 | ChemrytIQ |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |