C152H125N12OPt4S3- — CID 158721446
2,4-ditert-butyl-6-[6-tert-butyl-9-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]pyrido[2,3-b]indol-2-yl]phenol;2,4-ditert-butyl-6-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate;2,4-dimethyl-6-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate;platinum;tris(platinum(2+));2-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate (PubChem CID 158721446) has the molecular formula C152H125N12OPt4S3- and a molecular weight of 3012.27 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[6-tert-butyl-9-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]pyrido[2,3-b]indol-2-yl]phenol;2,4-ditert-butyl-6-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate;2,4-dimethyl-6-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate;platinum;tris(platinum(2+));2-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate.
| Compound Name | 2,4-ditert-butyl-6-[6-tert-butyl-9-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]pyrido[2,3-b]indol-2-yl]phenol;2,4-ditert-butyl-6-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate;2,4-dimethyl-6-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate;platinum;tris(platinum(2+));2-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate |
|---|---|
| PubChem CID | 158721446 |
| Molecular Formula | C152H125N12OPt4S3- |
| Molecular Weight | 3012.27 g/mol |
| Exact Mass | 3009.79 |
| IUPAC Name | 2,4-ditert-butyl-6-[6-tert-butyl-9-[3-phenyl-5-[4-(4-phenylphenyl)-2-pyridinyl]benzene-6-id-1-yl]pyrido[2,3-b]indol-2-yl]phenol;2,4-ditert-butyl-6-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate;2,4-dimethyl-6-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate;platinum;tris(platinum(2+));2-[6-(2-pyridin-2-yl-1H-carbazol-1-id-9-yl)-2-pyridinyl]benzenethiolate |
| SMILES | CC(C)(C)c1cc(-c2ccc3c4cc(C(C)(C)C)ccc4n(-c4[c-]c(-c5cc(-c6ccc(-c7ccccc7)cc6)ccn5)cc(-c5ccccc5)c4)c3n2)c(O)c(C(C)(C)C)c1.CC(C)(C)c1cc(-c2cccc(-n3c4[c-]c(-c5ccccn5)ccc4c4ccccc43)n2)c([S-])c(C(C)(C)C)c1.Cc1cc(C)c([S-])c(-c2cccc(-n3c4[c-]c(-c5ccccn5)ccc4c4ccccc43)n2)c1.[Pt+2].[Pt+2].[Pt+2].[Pt].[S-]c1ccccc1-c1cccc(-n2c3[c-]c(-c4ccccn4)ccc3c3ccccc32)n1 |
| InChI | InChI=1S/C58H54N3O.C36H34N3S.C30H22N3S.C28H18N3S.4Pt/c1-56(2,3)44-24-27-53-48(34-44)47-25-26-51(49-35-45(57(4,5)6)36-50(54(49)62)58(7,8)9)60-55(47)61(53)46-31-42(38-18-14-11-15-19-38)30-43(32-46)52-33-41(28-29-59-52)40-22-20-39(21-23-40)37-16-12-10-13-17-37;1-35(2,3)24-21-27(34(40)28(22-24)36(4,5)6)30-14-11-16-33(38-30)39-31-15-8-7-12-25(31)26-18-17-23(20-32(26)39)29-13-9-10-19-37-29;1-19-16-20(2)30(34)24(17-19)26-10-7-12-29(32-26)33-27-11-4-3-8-22(27)23-14-13-21(18-28(23)33)25-9-5-6-15-31-25;32-27-13-4-2-9-22(27)24-11-7-14-28(30-24)31-25-12-3-1-8-20(25)21-16-15-19(18-26(21)31)23-10-5-6-17-29-23;;;;/h10-31,33-36,62H,1-9H3;7-19,21-22,40H,1-6H3;3-17,34H,1-2H3;1-17,32H;;;;/q4*-1;;3*+2/p-3 |
| InChIKey | KUYKNIRXHUFXQU-UHFFFAOYSA-K |
| XLogP | 38.35 |
| TPSA | 143.07 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 172 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3012.27 |
| LogP ≤ 5 | 38.35 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 16 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'} |
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