C158H145F3Ir3N15O4OsP2Pt2RuS3-3 — CID 158461205
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;osmium(1+);2-phenyl-3H-1-benzothiophen-3-ide;2-phenyl-3-phenylquinoxaline;2-phenylpyridine;platinum;platinum(2+);2-pyridin-2-ylpyridine;ruthenium(1+);2-(3H-thiophen-3-id-2-yl)pyridine (PubChem CID 158461205) has the molecular formula C158H145F3Ir3N15O4OsP2Pt2RuS3-3 and a molecular weight of 3791.25 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;osmium(1+);2-phenyl-3H-1-benzothiophen-3-ide;2-phenyl-3-phenylquinoxaline;2-phenylpyridine;platinum;platinum(2+);2-pyridin-2-ylpyridine;ruthenium(1+);2-(3H-thiophen-3-id-2-yl)pyridine.
| Compound Name | 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;osmium(1+);2-phenyl-3H-1-benzothiophen-3-ide;2-phenyl-3-phenylquinoxaline;2-phenylpyridine;platinum;platinum(2+);2-pyridin-2-ylpyridine;ruthenium(1+);2-(3H-thiophen-3-id-2-yl)pyridine |
|---|---|
| PubChem CID | 158461205 |
| Molecular Formula | C158H145F3Ir3N15O4OsP2Pt2RuS3-3 |
| Molecular Weight | 3791.25 g/mol |
| Exact Mass | 3793.71 |
| IUPAC Name | 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);bis(methyl(diphenyl)phosphanium);4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;osmium(1+);2-phenyl-3H-1-benzothiophen-3-ide;2-phenyl-3-phenylquinoxaline;2-phenylpyridine;platinum;platinum(2+);2-pyridin-2-ylpyridine;ruthenium(1+);2-(3H-thiophen-3-id-2-yl)pyridine |
| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CCC1=C(CC)c2cc3[n-]c(cc4nc(cc5[n-]c(cc1n2)c(CC)c5CC)C(CC)=C4CC)c(CC)c3CC.C[PH+](c1ccccc1)c1ccccc1.C[PH+](c1ccccc1)c1ccccc1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[Ir].[Ir].[Ir].[Os+].[Pt+2].[Pt].[Ru+].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1[c-]c2ccccc2s1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.[c-]1ccsc1-c1ccccn1.c1ccc(-c2ccccn2)nc1 |
| InChI | InChI=1S/C36H44N4.C20H13N2.C14H8S.C13H8NS.2C13H13P.C11H8N.C10H8N2.C9H6F3N4.C9H6NS.2C5H8O2.3Ir.Os.2Pt.Ru/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;1-2-6-10-8(4-1)9-5-3-7-11-9;2*1-4(6)3-5(2)7;;;;;;;/h17-20H,9-16H2,1-8H3;1-11,13-14H;1-6,8-9H;1-8H;2*2-11H,1H3;1-6,8-9H;1-8H;2-4H,1H3;1-4,6-7H;2*3,6H,1-2H3;;;;;;;/q-2;-1;-2;-1;;;-1;;2*-1;;;;;;+1;;+2;+1/p+2/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;;;;;; |
| InChIKey | SCRDJRLRVYFFJH-ILZNJBRTSA-P |
| XLogP | 38.13 |
| TPSA | 271.58 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 192 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3791.25 |
| LogP ≤ 5 | 38.13 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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