C193H210F8Ir6N6O12-6 — CID 160773497
1-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[h]isoquinoline;6-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorophenanthridine;6-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorophenanthridine;6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;hexakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);hexakis(iridium) (PubChem CID 160773497) has the molecular formula C193H210F8Ir6N6O12-6 and a molecular weight of 4111.12 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[h]isoquinoline;6-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorophenanthridine;6-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorophenanthridine;6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;hexakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);hexakis(iridium).
| Compound Name | 1-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[h]isoquinoline;6-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorophenanthridine;6-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorophenanthridine;6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;hexakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);hexakis(iridium) |
|---|---|
| PubChem CID | 160773497 |
| Molecular Formula | C193H210F8Ir6N6O12-6 |
| Molecular Weight | 4111.12 g/mol |
| Exact Mass | 4113.37 |
| IUPAC Name | 1-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[h]isoquinoline;6-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorophenanthridine;6-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorophenanthridine;6-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)phenanthridine;hexakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);hexakis(iridium) |
| SMILES | CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1[c-]c(-c2nc3ccccc3c3cc(C(F)(F)F)ccc23)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3c3cc(F)ccc23)cc(C)c1.Cc1[c-]c(-c2nc3ccccc3c3ccc(F)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3ccc4c(F)cccc4c23)cc(C)c1.Cc1[c-]c(-c2nccc3ccc4cc(F)ccc4c23)cc(C)c1.Cc1[c-]c(-c2nccc3ccc4ccc(F)cc4c23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C22H15F3N.5C21H15FN.6C11H20O2.6Ir/c1-13-9-14(2)11-15(10-13)21-18-8-7-16(22(23,24)25)12-19(18)17-5-3-4-6-20(17)26-21;1-13-9-14(2)11-17(10-13)21-20-15(7-8-23-21)3-4-16-12-18(22)5-6-19(16)20;1-13-9-14(2)11-17(10-13)21-20-16(7-8-23-21)4-3-15-5-6-18(22)12-19(15)20;1-13-10-14(2)12-16(11-13)21-20-15(8-9-23-21)6-7-17-18(20)4-3-5-19(17)22;1-13-9-14(2)11-15(10-13)21-19-12-16(22)7-8-17(19)18-5-3-4-6-20(18)23-21;1-13-9-14(2)11-15(10-13)21-18-8-7-16(22)12-19(18)17-5-3-4-6-20(17)23-21;6*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;;/h3-10,12H,1-2H3;2*3-10,12H,1-2H3;3-11H,1-2H3;2*3-10,12H,1-2H3;6*7,12H,1-6H3;;;;;;/q6*-1;;;;;;;;;;;; |
| InChIKey | NYIBRUPRTPBKPA-UHFFFAOYSA-N |
| XLogP | 53.07 |
| TPSA | 301.14 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 225 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4111.12 |
| LogP ≤ 5 | 53.07 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 18 |
| 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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