C163H142F6Ir11N11O8-11 — CID 158702233
1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;pentakis(2-phenylpyridine) (PubChem CID 158702233) has the molecular formula C163H142F6Ir11N11O8-11 and a molecular weight of 4611.37 g/mol. Its IUPAC name is 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;pentakis(2-phenylpyridine).
| Compound Name | 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;pentakis(2-phenylpyridine) |
|---|---|
| PubChem CID | 158702233 |
| Molecular Formula | C163H142F6Ir11N11O8-11 |
| Molecular Weight | 4611.37 g/mol |
| Exact Mass | 4617.69 |
| IUPAC Name | 1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;undecakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;2-methyl-6-phenylpyridine;3-methyl-2-phenylpyridine;4-methyl-2-phenylpyridine;5-methyl-2-phenylpyridine;pentakis(2-phenylpyridine) |
| SMILES | CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc[c-]c1-c1ccccn1.Cc1cccc(-c2[c-]cccc2)n1.Cc1cccnc1-c1[c-]cccc1.Cc1ccnc(-c2[c-]cccc2)c1.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].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
| InChI | InChI=1S/C15H12O2.6C12H10N.5C11H8N.C11H20O2.C5H2F6O2.C5H8O2.11Ir/c16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;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;5*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;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7;;;;;;;;;;;/h1-11,16H;2-6,8-9H,1H3;3*2-7,9H,1H3;2*2-5,7-9H,1H3;5*1-6,8-9H;7,12H,1-6H3;1,12H;3,6H,1-2H3;;;;;;;;;;;/q;11*-1;;;;;;;;;;;;;; |
| InChIKey | DCKYDJLYBDSSHC-UHFFFAOYSA-N |
| XLogP | 39.58 |
| TPSA | 290.99 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 199 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4611.37 |
| LogP ≤ 5 | 39.58 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |
| 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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