C217H226Ir6N6O14S-6 — CID 160750686
2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-(2-methylpropyl)indeno[1,2-g]quinoline;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-phenylindeno[1,2-g]quinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium) (PubChem CID 160750686) has the molecular formula C217H226Ir6N6O14S-6 and a molecular weight of 4327.59 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-(2-methylpropyl)indeno[1,2-g]quinoline;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-phenylindeno[1,2-g]quinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium).
| Compound Name | 2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-(2-methylpropyl)indeno[1,2-g]quinoline;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-phenylindeno[1,2-g]quinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium) |
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| PubChem CID | 160750686 |
| Molecular Formula | C217H226Ir6N6O14S-6 |
| Molecular Weight | 4327.59 g/mol |
| Exact Mass | 4329.47 |
| IUPAC Name | 2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-(2-methylpropyl)indeno[1,2-g]quinoline;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-10,10-dimethyl-4-phenylindeno[1,2-g]quinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzofuro[3,2-g]quinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-[1]benzothiolo[3,2-g]quinoline;bis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(4-hydroxypent-3-en-2-one);hexakis(iridium) |
| SMILES | 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)CC(=O)C=C(O)CC(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2cc(-c3ccccc3)c3cc4c(cc3n2)C(C)(C)c2ccccc2-4)cc(C)c1.Cc1[c-]c(-c2cc(-c3ccccc3)c3cc4c(cc3n2)C(C)(C)c2ccccc2-4)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc4c(cc3n2)C(C)(C)c2ccccc2-4)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc4c(cc3n2)oc2ccccc24)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc4c(cc3n2)oc2ccccc24)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3cc4c(cc3n2)sc2ccccc24)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/2C32H26N.C30H30N.2C27H24NO.C27H24NS.2C11H20O2.4C5H8O2.6Ir/c2*1-20-14-21(2)16-23(15-20)30-18-25(22-10-6-5-7-11-22)27-17-26-24-12-8-9-13-28(24)32(3,4)29(26)19-31(27)33-30;1-18(2)11-21-15-28(22-13-19(3)12-20(4)14-22)31-29-17-27-25(16-24(21)29)23-9-7-8-10-26(23)30(27,5)6;3*1-16(2)9-19-13-24(20-11-17(3)10-18(4)12-20)28-25-15-27-23(14-22(19)25)21-7-5-6-8-26(21)29-27;2*1-8(2)5-10(12)7-11(13)6-9(3)4;4*1-4(6)3-5(2)7;;;;;;/h2*5-15,17-19H,1-4H3;7-10,12-13,15-18H,11H2,1-6H3;3*5-8,10-11,13-16H,9H2,1-4H3;2*7-9,12H,5-6H2,1-4H3;4*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;;; |
| InChIKey | QQZGHCABVUOHEM-UHFFFAOYSA-N |
| XLogP | 57.44 |
| TPSA | 327.42 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 244 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4327.59 |
| LogP ≤ 5 | 57.44 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |
| 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'} |
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