C126H94F13Ir5N10-5 — CID 158363781
6,7-difluoro-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-9,10-difluoro-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethyl-4-phenylphenyl)-6,7-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;3-[2,6-di(propan-2-yl)phenyl]-6,7-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);7-(1,1,2,2-tetrafluoropropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide (PubChem CID 158363781) has the molecular formula C126H94F13Ir5N10-5 and a molecular weight of 2956.27 g/mol. Its IUPAC name is 6,7-difluoro-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-9,10-difluoro-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethyl-4-phenylphenyl)-6,7-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;3-[2,6-di(propan-2-yl)phenyl]-6,7-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);7-(1,1,2,2-tetrafluoropropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide.
| Compound Name | 6,7-difluoro-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-9,10-difluoro-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethyl-4-phenylphenyl)-6,7-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;3-[2,6-di(propan-2-yl)phenyl]-6,7-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);7-(1,1,2,2-tetrafluoropropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide |
|---|---|
| PubChem CID | 158363781 |
| Molecular Formula | C126H94F13Ir5N10-5 |
| Molecular Weight | 2956.27 g/mol |
| Exact Mass | 2958.56 |
| IUPAC Name | 6,7-difluoro-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-9,10-difluoro-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethyl-4-phenylphenyl)-6,7-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;3-[2,6-di(propan-2-yl)phenyl]-6,7-difluoro-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);7-(1,1,2,2-tetrafluoropropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide |
| SMILES | CC(C)c1cc(F)cc(C(C)C)c1-c1cnc2c3[c-]cccc3c3cc(F)c(F)cc3n12.CC(C)c1cccc(C(C)C)c1-c1cnc2c3[c-]cccc3c3cc(F)c(F)cc3n12.CC(F)(F)C(F)(F)c1ccc2c(c1)c1ccc[c-]c1c1nccn21.Cc1cc(-c2ccccc2)cc(C)c1-c1cnc2c3[c-]cccc3c3cc(F)c(F)cc3n12.Cc1cc2c3c(F)c(F)c[c-]c3c3ncc(-c4c(C)cccc4C)n3c2cc1C.[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C29H19F2N2.C27H22F3N2.C27H23F2N2.C25H19F2N2.C18H11F4N2.5Ir/c1-17-12-20(19-8-4-3-5-9-19)13-18(2)28(17)27-16-32-29-22-11-7-6-10-21(22)23-14-24(30)25(31)15-26(23)33(27)29;1-14(2)19-9-16(28)10-20(15(3)4)26(19)25-13-31-27-18-8-6-5-7-17(18)21-11-22(29)23(30)12-24(21)32(25)27;1-15(2)17-10-7-11-18(16(3)4)26(17)25-14-30-27-20-9-6-5-8-19(20)21-12-22(28)23(29)13-24(21)31(25)27;1-13-6-5-7-14(2)22(13)21-12-28-25-17-8-9-19(26)24(27)23(17)18-10-15(3)16(4)11-20(18)29(21)25;1-17(19,20)18(21,22)11-6-7-15-14(10-11)12-4-2-3-5-13(12)16-23-8-9-24(15)16;;;;;/h3-10,12-16H,1-2H3;5-7,9-15H,1-4H3;5-8,10-16H,1-4H3;5-7,9-12H,1-4H3;2-4,6-10H,1H3;;;;;/q5*-1;;;;; |
| InChIKey | LMZZSDRQBUINHU-UHFFFAOYSA-N |
| XLogP | 34.87 |
| TPSA | 86.50 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 154 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2956.27 |
| LogP ≤ 5 | 34.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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