Copper(1+) 3-[dihydroxy(nitrilio)-lambda~6~-sulfanyl]-10-[dihydroxy(nitrilo)-lambda~6~-sulfanyl]-24-(S-hydroxysulfonimidoyl)-17-sulfophthalocyanine-6,29-diide--ammonia (1/1/1)
CAS Number: 100063-55-6
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N=S(c(cc1)cc2c1C1=N/C2=N\c([n-]2)c(ccc(S(O)(O)#N)c3)c3c2NC(c(cc2)c3cc2S(O)(O)#N)=N/C3=N\C(c(cc2)c3cc2S(O)(=O)=O)=N/C3=N1)(O)=O.N.[Cu+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
Cu.C32H20N11O9S4.H3N
Molecular Weight
830.843
Drug-likeness
0.84624
CAS
100063-55-6
InChI key
AIMNBCJUHMBKSZ-UHFFFAOYSA-N
SMILES
N=S(c(cc1)cc2c1C1=N/C2=N\c([n-]2)c(ccc(S(O)(O)#N)c3)c3c2NC(c(cc2)c3cc2S(O)(O)#N)=N/C3=N\C(c(cc2)c3cc2S(O)(=O)=O)=N/C3=N1)(O)=O.N.[Cu+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 100063-55-6 |
| Molecule Name | Copper(1+) 3-[dihydroxy(nitrilio)-lambda~6~-sulfanyl]-10-[dihydroxy(nitrilo)-lambda~6~-sulfanyl]-24-(S-hydroxysulfonimidoyl)-17-sulfophthalocyanine-6,29-diide--ammonia (1/1/1) |
| Molecular Formula | Cu.C32H20N11O9S4.H3N |
| SMILES | N=S(c(cc1)cc2c1C1=N/C2=N\c([n-]2)c(ccc(S(O)(O)#N)c3)c3c2NC(c(cc2)c3cc2S(O)(O)#N)=N/C3=N\C(c(cc2)c3cc2S(O)(=O)=O)=N/C3=N1)(O)=O.N.[Cu+] |
| InChI | InChI=1S/C32H20N11O9S4.Cu.H3N/c33-53(44,45)13-1-5-17-21(9-13)29-36-25(17)38-30-23-11-15(55(35,48)49)3-7-19(23)27(40-30)42-32-24-12-16(56(50,51)52)4-8-20(24)28(43-32)41-31-22-10-14(54(34,46)47)2-6-18(22)26(37-29)39-31;;/h1-12H,(H8-,35,36,37,38,39,40,41,42, |
| InChI Key | AIMNBCJUHMBKSZ-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 28e434b124fae44e |
| TotalMolweight | 911.42 |
| Molecular Weight | 830.843 |
| MonoisotopicMass | 830.032829 |
| CLogP | -6.564 |
| CLogS | -5.912 |
| H Acceptors | 20 |
| H Donors | 8 |
| TotalSurfaceArea | 501.44 |
| Relative PSA | 0.50048 |
| PolarSurfaceArea | 363.73 |
| Drug-likeness | 0.84624 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.32143 |
| Molecula Flexibility | 0.18862 |
| Molecular Complexity | 1.0708 |
| Fragments | 3 |
| Non HAtoms | 56 |
| NonCHAtoms | 24 |
| Electronegative Atoms | 24 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 9 |
| Small Rings | 8 |
| Aromatic Rings | 5 |
| Aromatic Atoms | 27 |
| Sp3Atoms | 10 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 6 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 | ChemrytIQ |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 | ChemrytIQ |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 | ChemrytIQ |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 | ChemrytIQ |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 | ChemrytIQ |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 | ChemrytIQ |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 | ChemrytIQ |