C207H176F6Ir6N8O8-8 — CID 160861239
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline);tetrakis(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;hexakis(iridium);2-phenylpyridine (PubChem CID 160861239) has the molecular formula C207H176F6Ir6N8O8-8 and a molecular weight of 4171.02 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline);tetrakis(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;hexakis(iridium);2-phenylpyridine.
| Compound Name | 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline);tetrakis(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;hexakis(iridium);2-phenylpyridine |
|---|---|
| PubChem CID | 160861239 |
| Molecular Formula | C207H176F6Ir6N8O8-8 |
| Molecular Weight | 4171.02 g/mol |
| Exact Mass | 4173.13 |
| IUPAC Name | 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;bis(2-(9,9-diethyl-3H-fluoren-3-id-2-yl)quinoline);tetrakis(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;hexakis(iridium);2-phenylpyridine |
| SMILES | CC(=O)C(C)=C(C)O.CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.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.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].[c-]1ccccc1-c1ccccn1 |
| InChI | InChI=1S/2C26H22N.4C24H18N.C15H16N.C15H12O2.C11H8N.C7H12O2.C6H10O2.C5H2F6O2.6Ir/c2*1-3-26(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;4*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;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;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;1-4-7(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;;;;;;/h2*5-12,14-17H,3-4H2,1-2H3;4*3-10,12-15H,1-2H3;4-7,9-11H,1-3H3;1-11,16H;1-6,8-9H;8H,4H2,1-3H3;7H,1-3H3;1,12H;;;;;;/q7*-1;;-1;;;;;;;;; |
| InChIKey | BDSFJVLFNJUYEL-UHFFFAOYSA-N |
| XLogP | 52.83 |
| TPSA | 252.32 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 235 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4171.02 |
| LogP ≤ 5 | 52.83 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
| 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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