Chemical : Manganese(3+) acetate 3-({[(1S,2S)-2-{(E)-[(2-oxido-2'-phenyl[1,1'-binaphthalen]-3-yl)methylidene]amino}-1,2-diphenylethyl]imino}methyl)-2'-phenyl[1,1'-binaphthalen]-2-olate (1/1/1)
Casrn : 158052-18-7 |
MolName : Manganese(3+) acetate 3-({[(1S,2S)-2-{(E)-[(2-oxido-2'-phenyl[1,1'-binaphthalen]-3-yl)methylidene]amino}-1,2-diphenylethyl]imino}methyl)-2'-phenyl[1,1'-binaphthalen]-2-olate (1/1/1) |
MolecularFormula : Mn.C2H3O2.C68H46N2O2 |
Smiles : CC([O-])=O.[O-]c(c(/C=N/[C@H]([C@H](c1ccccc1)N=Cc1cc2ccccc2c(-c(c2ccccc2cc2)c2-c2ccccc2)c1[O-])c1ccccc1)cc1ccccc11)c1-c(c1ccccc1cc1)c1-c1ccccc1.[Mn+3] |
InChI : InChI=1S/C68H48N2O2.C2H4O2.Mn/c71-67-53(41-51-31-15-19-35-57(51)63(67)61-55-33-17-13-25-47(55)37-39-59(61)45-21-5-1-6-22-45)43-69-65(49-27-9-3-10-28-49)66(50-29-11-4-12-30-50)70-44-54-42-52-32-16-20-36-58(52)64(68(54)72)62-56-34-18-14-26-48(56)38-40-60(62 |
InChIK : KXEXRGSEABDUME-VOVFNNJZSA-K |
CanonicalSyTyLFy : 2ae7897cf5f9acc5 |
TotalMolweight : 1037.11 |
Molweight : 923.125 |
MonoisotopicMass : 922.355928 |
CLogP : 13.438 |
CLogS : -19.972 |
H Acceptors : 4 |
TotalSurfaceArea : 719.56 |
Relative PSA : 0.071683 |
PolarSurfaceArea : 70.84 |
Druglikeness : 0.78131 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : imine/hydrazone of aldehyde |
Shape Index : 0.33333 |
Molecula Flexibility : 0.23673 |
Molecular Complexity : 1.0285 |
Fragments : 3 |
Non HAtoms : 72 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 11 |
Rings Closures : 12 |
Small Rings : 12 |
Aromatic Rings : 12 |
Aromatic Atoms : 64 |
Sp3Atoms : 4 |
Symmetricatoms : 8 |
BasicNitrogens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
2 Click to Load Molecule - Manganese(3+) acetate 3-({[(1S,2S)-2-{(E)-[(2-oxido-2'-phenyl[1,1'-binaphthalen]-3-yl)methylidene]amino}-1,2-diphenylethyl]imino}methyl)-2'-phenyl[1,1'-binaphthalen]-2-olate (1/1/1)
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