C133H142Ir4N6O4-6 — CID 158091446
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine (PubChem CID 158091446) has the molecular formula C133H142Ir4N6O4-6 and a molecular weight of 2657.50 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine.
| Compound Name | 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine |
|---|---|
| PubChem CID | 158091446 |
| Molecular Formula | C133H142Ir4N6O4-6 |
| Molecular Weight | 2657.50 g/mol |
| Exact Mass | 2658.96 |
| IUPAC Name | 2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;4-[4-(2-methylpropyl)phenyl]-2-phenylpyridine |
| SMILES | CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)CC(=O)/C=C(\O)CC(C)C.CC(C)Cc1ccc(-c2ccnc(-c3[c-]cccc3)c2)cc1.Cc1[c-]c(-c2cc(CC(C)C)c3cc(-c4ccccc4)ccc3n2)cc(C)c1.Cc1[c-]c(-c2cc(CC(C)C)c3ccccc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccnc(-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C27H26N.C21H22N.C21H20N.C18H14N.2C12H10N.2C11H20O2.4Ir/c1-18(2)12-23-17-27(24-14-19(3)13-20(4)15-24)28-26-11-10-22(16-25(23)26)21-8-6-5-7-9-21;1-14(2)9-17-13-21(18-11-15(3)10-16(4)12-18)22-20-8-6-5-7-19(17)20;1-16(2)14-17-8-10-18(11-9-17)20-12-13-22-21(15-20)19-6-4-3-5-7-19;1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-8(2)5-10(12)7-11(13)6-9(3)4;;;;/h5-11,13-14,16-18H,12H2,1-4H3;5-8,10-11,13-14H,9H2,1-4H3;3-6,8-13,15-16H,14H2,1-2H3;2-10,12-13H,1H3;2*2-5,7-9H,1H3;7,12H,1-6H3;7-9,12H,5-6H2,1-4H3;;;;/q6*-1;;;;;;/b;;;;;;;10-7-;;;; |
| InChIKey | XXPYJCMDOSOYSY-JGWVCSRKSA-N |
| XLogP | 34.52 |
| TPSA | 151.94 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 147 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2657.50 |
| LogP ≤ 5 | 34.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
| 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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