C130H111Ir5N12O-5 — CID 157289305
1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;pentakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;6-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide (PubChem CID 157289305) has the molecular formula C130H111Ir5N12O-5 and a molecular weight of 2818.49 g/mol. Its IUPAC name is 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;pentakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;6-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide.
| Compound Name | 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;pentakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;6-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide |
|---|---|
| PubChem CID | 157289305 |
| Molecular Formula | C130H111Ir5N12O-5 |
| Molecular Weight | 2818.49 g/mol |
| Exact Mass | 2820.72 |
| IUPAC Name | 1-[4-(dibenzofuran-4-ylmethyl)-2,6-dimethylphenyl]-2-phenylimidazole;3-(2,6-dimethylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3-[4-[4-(2,2-dimethylpropyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-4H-pyridin-4-ide;pentakis(iridium);9-(2-methylphenyl)-3-(2-methyl-4-propan-2-ylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;6-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide |
| SMILES | Cc1cc(C)c(-c2cnc3c4[c-]cccc4c4ccc(C)cc4n23)c(C)c1.Cc1cc(CC(C)(C)C)cc(C)c1-n1cnnc1-c1[c-]ccnc1.Cc1cc(Cc2cccc3c2oc2ccccc23)cc(C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1-c1cnn2c3[c-]cccc3c3ccccc3c12.Cc1ccccc1-c1cc[c-]c2c1c1ccccc1n1c(-c3ccc(C(C)C)cc3C)cnc21.[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C32H27N2.C30H23N2O.C25H21N2.C23H17N2.C20H23N4.5Ir/c1-20(2)23-16-17-25(22(4)18-23)30-19-33-32-28-14-9-13-26(24-11-6-5-10-21(24)3)31(28)27-12-7-8-15-29(27)34(30)32;1-20-17-22(19-24-11-8-13-26-25-12-6-7-14-27(25)33-29(24)26)18-21(2)28(20)32-16-15-31-30(32)23-9-4-3-5-10-23;1-15-9-10-20-19-7-5-6-8-21(19)25-26-14-23(27(25)22(20)13-15)24-17(3)11-16(2)12-18(24)4;1-15-8-7-9-16(2)22(15)20-14-24-25-21-13-6-5-11-18(21)17-10-3-4-12-19(17)23(20)25;1-14-9-16(11-20(3,4)5)10-15(2)18(14)24-13-22-23-19(24)17-7-6-8-21-12-17;;;;;/h5-13,15-20H,1-4H3;3-9,11-18H,19H2,1-2H3;5-7,9-14H,1-4H3;3-12,14H,1-2H3;6,8-10,12-13H,11H2,1-5H3;;;;;/q5*-1;;;;; |
| InChIKey | KKSGGEPFLGZZQG-UHFFFAOYSA-N |
| XLogP | 32.35 |
| TPSA | 126.46 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 148 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2818.49 |
| LogP ≤ 5 | 32.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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