C162H138F8Ir4N38-20 — CID 160979728
tetrakis(8-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2,3-dimethylimidazo[1,2-a]pyrazine);1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;tetrakis(iridium);1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyridin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyridin-2-ide (PubChem CID 160979728) has the molecular formula C162H138F8Ir4N38-20 and a molecular weight of 3538.00 g/mol. Its IUPAC name is tetrakis(8-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2,3-dimethylimidazo[1,2-a]pyrazine);1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;tetrakis(iridium);1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyridin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyridin-2-ide.
| Compound Name | tetrakis(8-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2,3-dimethylimidazo[1,2-a]pyrazine);1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;tetrakis(iridium);1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyridin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyridin-2-ide |
|---|---|
| PubChem CID | 160979728 |
| Molecular Formula | C162H138F8Ir4N38-20 |
| Molecular Weight | 3538.00 g/mol |
| Exact Mass | 3539.05 |
| IUPAC Name | tetrakis(8-(2,6-difluoro-4H-pyridin-4-id-3-yl)-2,3-dimethylimidazo[1,2-a]pyrazine);1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;tetrakis(iridium);1-phenyl-3-[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)butyl]-2H-benzimidazol-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyridin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyridin-2-ide |
| SMILES | CC1=C(C)N(c2[c-]cccc2)[CH-]N1CCCCN1[CH-]N(c2[c-]cccc2)C(C)=C1C.Cc1nc2c(-c3[c-]cc(F)nc3F)nccn2c1C.Cc1nc2c(-c3[c-]cc(F)nc3F)nccn2c1C.Cc1nc2c(-c3[c-]cc(F)nc3F)nccn2c1C.Cc1nc2c(-c3[c-]cc(F)nc3F)nccn2c1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ccccc32)c2ccccc21.[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3ncccc32)c2cccnc21.[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21 |
| InChI | InChI=1S/C30H26N4.C28H24N6.C26H22N8.C26H30N4.4C13H9F2N4.4Ir/c1-3-13-25(14-4-1)33-23-31(27-17-7-9-19-29(27)33)21-11-12-22-32-24-34(26-15-5-2-6-16-26)30-20-10-8-18-28(30)32;1-3-11-23(12-4-1)33-21-31(25-15-9-17-29-27(25)33)19-7-8-20-32-22-34(24-13-5-2-6-14-24)28-26(32)16-10-18-30-28;1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-21-23(3)29(25-13-7-5-8-14-25)19-27(21)17-11-12-18-28-20-30(24(4)22(28)2)26-15-9-6-10-16-26;4*1-7-8(2)19-6-5-16-11(13(19)17-7)9-3-4-10(14)18-12(9)15;;;;/h1-10,13,15,17-20,23-24H,11-12,21-22H2;1-6,9-11,13,15-18,21-22H,7-8,19-20H2;1-6,9,11,13-16,19-20H,7-8,17-18H2;5-10,13,15,19-20H,11-12,17-18H2,1-4H3;4*4-6H,1-2H3;;;;/q4*-4;4*-1;;;; |
| InChIKey | GWHPLZSFUUFVNA-UHFFFAOYSA-N |
| XLogP | 32.83 |
| TPSA | 301.50 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 212 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3538.00 |
| LogP ≤ 5 | 32.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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