C161H152Ir3N6-6 — CID 159081729
4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;tris(iridium);tris(4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine) (PubChem CID 159081729) has the molecular formula C161H152Ir3N6-6 and a molecular weight of 2777.86 g/mol. Its IUPAC name is 4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;tris(iridium);tris(4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine).
| Compound Name | 4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;tris(iridium);tris(4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine) |
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| PubChem CID | 159081729 |
| Molecular Formula | C161H152Ir3N6-6 |
| Molecular Weight | 2777.86 g/mol |
| Exact Mass | 2778.29 |
| IUPAC Name | 4-(1-deuterio-4,4-dimethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(3-deuteriospiro[5.5]undecan-3-yl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;4-(1-deuterio-3,3,5,5-tetramethylcyclohexyl)-5-(trideuteriomethyl)-2-(3H-triphenylen-3-id-2-yl)pyridine;tris(iridium);tris(4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine) |
| SMILES | [2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)cc1C1([2H])CC(C)(C)CC(C)(C)C1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)cc1C1([2H])CCC(C)(C)CC1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)cc1C1([2H])CCC2(CCCCC2)CC1.[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C35H34N.C34H34N.C32H30N.3C20H18N.3Ir/c1-24-23-36-34(22-32(24)25-15-19-35(20-16-25)17-7-2-8-18-35)26-13-14-31-29-11-4-3-9-27(29)28-10-5-6-12-30(28)33(31)21-26;1-22-20-35-32(17-30(22)24-18-33(2,3)21-34(4,5)19-24)23-14-15-29-27-12-7-6-10-25(27)26-11-8-9-13-28(26)31(29)16-23;1-21-20-33-31(19-29(21)22-14-16-32(2,3)17-15-22)23-12-13-28-26-10-5-4-8-24(26)25-9-6-7-11-27(25)30(28)18-23;3*1-14-9-10-18(20-11-15(2)16(3)13-21-20)12-19(14)17-7-5-4-6-8-17;;;/h3-6,9-12,14,21-23,25H,2,7-8,15-20H2,1H3;6-13,15-17,20,24H,18-19,21H2,1-5H3;4-11,13,18-20,22H,14-17H2,1-3H3;3*4-9,11-13H,1-3H3;;;/q6*-1;;;/i1D3,25D;1D3,24D;1D3,22D;3*1D3,3D3;;; |
| InChIKey | HUFPYKGYWPKCGV-MCWVGOQUSA-N |
| XLogP | 43.98 |
| TPSA | 77.34 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 170 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2777.86 |
| LogP ≤ 5 | 43.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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