C146H171F9Ir4N4O8-4 — CID 158035804
3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethyl-7-fluorobenzo[f]isoquinoline;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium) (PubChem CID 158035804) has the molecular formula C146H171F9Ir4N4O8-4 and a molecular weight of 3049.84 g/mol. Its IUPAC name is 3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethyl-7-fluorobenzo[f]isoquinoline;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium).
| Compound Name | 3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethyl-7-fluorobenzo[f]isoquinoline;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium) |
|---|---|
| PubChem CID | 158035804 |
| Molecular Formula | C146H171F9Ir4N4O8-4 |
| Molecular Weight | 3049.84 g/mol |
| Exact Mass | 3051.15 |
| IUPAC Name | 3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;bis(3,7-diethyl-6-hydroxynon-5-en-4-one);8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;8-(1,1-difluoroethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethyl-7-fluorobenzo[f]isoquinoline;6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;tetrakis(iridium) |
| SMILES | CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(CC)C(=O)C=C(O)C(C)(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCC(CC)C(=O)C=C(O)C(CC)CC.CCc1cc(F)c2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2c1.Cc1[c-]c(-c2nccc3c2ccc2c(F)c(C(C)(F)F)ccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(C(C)(F)F)c(F)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(C(C)(F)F)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/2C23H17F3N.C23H18F2N.C23H19FN.C15H28O2.3C13H24O2.4Ir/c1-13-8-14(2)10-16(9-13)22-18-5-4-15-11-20(23(3,25)26)21(24)12-19(15)17(18)6-7-27-22;1-13-10-14(2)12-15(11-13)22-19-5-4-18-16(17(19)8-9-27-22)6-7-20(21(18)24)23(3,25)26;1-14-10-15(2)12-17(11-14)22-21-6-4-16-13-18(23(3,24)25)5-7-19(16)20(21)8-9-26-22;1-4-16-12-21-18-7-8-25-23(17-10-14(2)9-15(3)11-17)20(18)6-5-19(21)22(24)13-16;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;2*1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;;;;/h4-9,11-12H,1-3H3;4-11H,1-3H3;4-11,13H,1-3H3;5-10,12-13H,4H2,1-3H3;11,16H,7-10H2,1-6H3;9,14H,7-8H2,1-6H3;2*9-11,14H,5-8H2,1-4H3;;;;/q4*-1;;;;;;;; |
| InChIKey | PGBVMCKNDXZQCN-UHFFFAOYSA-N |
| XLogP | 42.45 |
| TPSA | 200.76 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 171 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3049.84 |
| LogP ≤ 5 | 42.45 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
| 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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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