C209H211Ir7N13O15PtS2-6 — CID 158695577
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;hexakis(4-hydroxypent-3-en-2-one);heptakis(iridium);methane;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol (PubChem CID 158695577) has the molecular formula C209H211Ir7N13O15PtS2-6 and a molecular weight of 4749.79 g/mol. Its IUPAC name is bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;hexakis(4-hydroxypent-3-en-2-one);heptakis(iridium);methane;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol.
| Compound Name | bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;hexakis(4-hydroxypent-3-en-2-one);heptakis(iridium);methane;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol |
|---|---|
| PubChem CID | 158695577 |
| Molecular Formula | C209H211Ir7N13O15PtS2-6 |
| Molecular Weight | 4749.79 g/mol |
| Exact Mass | 4752.27 |
| IUPAC Name | bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;hexakis(4-hydroxypent-3-en-2-one);heptakis(iridium);methane;6-methyl-11H-isoindolo[2,1-a]quinolin-12-ium;7-methyl-2-phenylquinoline;2,3,7,8,12,13,17,18-octaethylporphyrin;1-phenylisoquinoline;2-phenylquinoline;platinum;quinolin-8-ol |
| SMILES | C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CCC1=C(CC)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C\C1=N2)C(CC)=C5CC)C(CC)=C4CC)C(CC)=C3CC.Cc1[c-]c(-c2ccc3ccc(C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1cc2ccccc2[n+]2c1-c1ccccc1C2.Cc1ccc2ccc(-c3[c-]cccc3)nc2c1.Oc1cccc2cccnc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12 |
| InChI | InChI=1S/C36H44N4.C18H16N.2C17H14N.C16H12N.2C15H10N.2C13H8NS.C9H7NO.C9H16O2.6C5H8O2.CH4.7Ir.Pt/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;1-12-4-5-15-6-7-17(19-18(15)11-12)16-9-13(2)8-14(3)10-16;1-12-10-13-6-3-5-9-16(13)18-11-14-7-2-4-8-15(14)17(12)18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-12-7-8-14-9-10-15(17-16(14)11-12)13-5-3-2-4-6-13;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;11-8-5-1-3-7-4-2-6-10-9(7)8;1-6(2)8(10)5-9(11)7(3)4;6*1-4(6)3-5(2)7;;;;;;;;;/h17-20H,9-16H2,1-8H3;4-9,11H,1-3H3;2-10H,11H2,1H3;3-10H,1-2H3;2-5,7-11H,1H3;1-7,9-11H;1-6,8-11H;2*1-8H;1-6,11H;5-7,10H,1-4H3;6*3,6H,1-2H3;1H4;;;;;;;;/q;-1;+1;6*-1;;;;;;;;;;;;;;;;;/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19-,36-20-;;;;;;;;;;;;;;;;;;;;;;;;; |
| InChIKey | SEDZDGPRQSFDMM-PPFDLGACSA-N |
| XLogP | 52.26 |
| TPSA | 437.77 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 247 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4749.79 |
| LogP ≤ 5 | 52.26 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 29 |
| 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': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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