C225H194F6Ir7N8O10-8 — CID 158661258
2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline;hexakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);3-ethyl-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxy-3-methylpent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);2-phenylpyridine (PubChem CID 158661258) has the molecular formula C225H194F6Ir7N8O10-8 and a molecular weight of 4629.58 g/mol. Its IUPAC name is 2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline;hexakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);3-ethyl-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxy-3-methylpent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);2-phenylpyridine.
| Compound Name | 2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline;hexakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);3-ethyl-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxy-3-methylpent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);2-phenylpyridine |
|---|---|
| PubChem CID | 158661258 |
| Molecular Formula | C225H194F6Ir7N8O10-8 |
| Molecular Weight | 4629.58 g/mol |
| Exact Mass | 4632.23 |
| IUPAC Name | 2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline;hexakis(2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline);3-ethyl-4-hydroxypent-3-en-2-one;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxy-3-methylpent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);2-phenylpyridine |
| SMILES | CC(=O)C(C)=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CC1(C)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.CCC(C(C)=O)=C(C)O.CCC1(CC)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1 |
| InChI | InChI=1S/C26H22N.6C24H18N.C15H12O2.C11H8N.C11H20O2.C7H12O2.C6H10O2.C5H2F6O2.7Ir/c1-3-26(4-2)22-11-7-6-10-20(22)21-15-13-19(17-23(21)26)25-16-14-18-9-5-8-12-24(18)27-25;6*1-24(2)20-9-5-4-8-18(20)19-13-11-17(15-21(19)24)23-14-12-16-7-3-6-10-22(16)25-23;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;1-4-7(5(2)8)6(3)9;1-4(5(2)7)6(3)8;6-4(7,8)2(12)1-3(13)5(9,10)11;;;;;;;/h5-12,14-17H,3-4H2,1-2H3;6*3-10,12-15H,1-2H3;1-11,16H;1-6,8-9H;7,12H,1-6H3;8H,4H2,1-3H3;7H,1-3H3;1,12H;;;;;;;/q7*-1;;-1;;;;;;;;;;; |
| InChIKey | BAMGCSVDFKKJJH-UHFFFAOYSA-N |
| XLogP | 57.29 |
| TPSA | 289.62 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 256 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4629.58 |
| LogP ≤ 5 | 57.29 |
| H-Bond Donors ≤ 5 | 5 |
| 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'} |
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