C151H131F3Ir3N9O6Pt-3 — CID 159471047
2-[4-tert-butyl-6-[4-tert-butyl-6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;bis(4-hydroxypent-3-en-2-one);tris(iridium);5-methyl-2-phenylpyridine;1-phenylisoquinoline;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline (PubChem CID 159471047) has the molecular formula C151H131F3Ir3N9O6Pt-3 and a molecular weight of 2996.49 g/mol. Its IUPAC name is 2-[4-tert-butyl-6-[4-tert-butyl-6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;bis(4-hydroxypent-3-en-2-one);tris(iridium);5-methyl-2-phenylpyridine;1-phenylisoquinoline;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline.
| Compound Name | 2-[4-tert-butyl-6-[4-tert-butyl-6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;bis(4-hydroxypent-3-en-2-one);tris(iridium);5-methyl-2-phenylpyridine;1-phenylisoquinoline;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline |
|---|---|
| PubChem CID | 159471047 |
| Molecular Formula | C151H131F3Ir3N9O6Pt-3 |
| Molecular Weight | 2996.49 g/mol |
| Exact Mass | 2996.87 |
| IUPAC Name | 2-[4-tert-butyl-6-[4-tert-butyl-6-(2-hydroxyphenyl)-2-pyridinyl]-2-pyridinyl]phenol;7,7-dimethyl-1,11-dihydrobenzo[a]phenalene-1,11-diide;3-(2,6-dimethylphenyl)-8-methyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;N,N-diphenyl-6H-pyrido[2,1-a]isoindol-5-ium-2-amine;bis(4-hydroxypent-3-en-2-one);tris(iridium);5-methyl-2-phenylpyridine;1-phenylisoquinoline;platinum;2-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoline |
| SMILES | CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(-c3ccccc3O)n2)nc(-c2ccccc2O)c1.CC1(C)c2ccc[c-]c2-c2[c-]ccc3cccc1c23.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc2c(c1)c1cccc3c1c1n2c(-c2c(C)cccc2C)c[n+]1C3.FC(F)(F)c1c[c-]c(-c2ccc3ccccc3n2)cc1.[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1nccc2ccccc12.c1ccc(N(c2ccccc2)c2cc[n+]3c(c2)-c2ccccc2C3)cc1 |
| InChI | InChI=1S/C30H32N2O2.C25H21N2.C24H19N2.C19H14.C16H9F3N.C15H10N.C12H10N.2C5H8O2.3Ir.Pt/c1-29(2,3)19-15-23(21-11-7-9-13-27(21)33)31-25(17-19)26-18-20(30(4,5)6)16-24(32-26)22-12-8-10-14-28(22)34;1-15-10-11-21-20(12-15)19-9-5-8-18-13-26-14-22(27(21)25(26)24(18)19)23-16(2)6-4-7-17(23)3;1-3-10-20(11-4-1)26(21-12-5-2-6-13-21)22-15-16-25-18-19-9-7-8-14-23(19)24(25)17-22;1-19(2)16-11-4-3-9-14(16)15-10-5-7-13-8-6-12-17(19)18(13)15;17-16(18,19)13-8-5-12(6-9-13)15-10-7-11-3-1-2-4-14(11)20-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2*1-4(6)3-5(2)7;;;;/h7-18,33-34H,1-6H3;4-12,14H,13H2,1-3H3;1-17H,18H2;3-8,11-12H,1-2H3;1-5,7-10H;1-7,9-11H;2-5,7-9H,1H3;2*3,6H,1-2H3;;;;/q;2*+1;-2;3*-1;;;;;; |
| InChIKey | AGXSAXWVPJRFPE-UHFFFAOYSA-N |
| XLogP | 36.53 |
| TPSA | 194.92 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 173 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2996.49 |
| LogP ≤ 5 | 36.53 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
| 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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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