C291H294Ir5N20-10 — CID 161392656
1-[2,6-bis(2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylimidazole;1-[2,6-bis(2,6-dimethylphenyl)-4-phenylphenyl]-2-phenylimidazole;1-(2,6-dicyclohexyl-3-phenylphenyl)-2-phenylimidazole;bis(1-(2,6-diphenylphenyl)-2-phenylimidazole);1-[2,6-di(propan-2-yl)-4-(4-propan-2-ylphenyl)phenyl]-2-phenylimidazole;1-(2-ethyl-6-propan-2-ylphenyl)-2-phenylimidazole;pentakis(iridium);methane;tris(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole) (PubChem CID 161392656) has the molecular formula C291H294Ir5N20-10 and a molecular weight of 5032.78 g/mol. Its IUPAC name is 1-[2,6-bis(2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylimidazole;1-[2,6-bis(2,6-dimethylphenyl)-4-phenylphenyl]-2-phenylimidazole;1-(2,6-dicyclohexyl-3-phenylphenyl)-2-phenylimidazole;bis(1-(2,6-diphenylphenyl)-2-phenylimidazole);1-[2,6-di(propan-2-yl)-4-(4-propan-2-ylphenyl)phenyl]-2-phenylimidazole;1-(2-ethyl-6-propan-2-ylphenyl)-2-phenylimidazole;pentakis(iridium);methane;tris(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole).
| Compound Name | 1-[2,6-bis(2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylimidazole;1-[2,6-bis(2,6-dimethylphenyl)-4-phenylphenyl]-2-phenylimidazole;1-(2,6-dicyclohexyl-3-phenylphenyl)-2-phenylimidazole;bis(1-(2,6-diphenylphenyl)-2-phenylimidazole);1-[2,6-di(propan-2-yl)-4-(4-propan-2-ylphenyl)phenyl]-2-phenylimidazole;1-(2-ethyl-6-propan-2-ylphenyl)-2-phenylimidazole;pentakis(iridium);methane;tris(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole) |
|---|---|
| PubChem CID | 161392656 |
| Molecular Formula | C291H294Ir5N20-10 |
| Molecular Weight | 5032.78 g/mol |
| Exact Mass | 5033.18 |
| IUPAC Name | 1-[2,6-bis(2-bicyclo[2.2.2]octanyl)phenyl]-2-phenylimidazole;1-[2,6-bis(2,6-dimethylphenyl)-4-phenylphenyl]-2-phenylimidazole;1-(2,6-dicyclohexyl-3-phenylphenyl)-2-phenylimidazole;bis(1-(2,6-diphenylphenyl)-2-phenylimidazole);1-[2,6-di(propan-2-yl)-4-(4-propan-2-ylphenyl)phenyl]-2-phenylimidazole;1-(2-ethyl-6-propan-2-ylphenyl)-2-phenylimidazole;pentakis(iridium);methane;tris(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole) |
| SMILES | C.C.C.C.C.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1ccc(-c2cc(C(C)C)c(-n3ccnc3-c3[c-]cccc3)c(C(C)C)c2)cc1.CCc1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.Cc1cccc(C)c1-c1cc(-c2ccccc2)cc(-c2c(C)cccc2C)c1-n1ccnc1-c1[c-]cccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccn1-c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1c(-c2ccccc2)cccc1-c1ccccc1.[c-]1ccccc1-c1nccn1-c1c(C2CC3CCC2CC3)cccc1C1CC2CCC1CC2.[c-]1ccccc1-c1nccn1-c1c(C2CCCCC2)ccc(-c2ccccc2)c1C1CCCCC1 |
| InChI | InChI=1S/C37H31N2.C33H35N2.C31H35N2.C30H33N2.2C27H19N2.3C27H27N2.C20H21N2.5CH4.5Ir/c1-25-13-11-14-26(2)34(25)32-23-31(29-17-7-5-8-18-29)24-33(35-27(3)15-12-16-28(35)4)36(32)39-22-21-38-37(39)30-19-9-6-10-20-30;1-5-13-25(14-6-1)29-21-22-30(26-15-7-2-8-16-26)32(31(29)27-17-9-3-10-18-27)35-24-23-34-33(35)28-19-11-4-12-20-28;1-2-5-25(6-3-1)31-32-17-18-33(31)30-26(28-19-21-9-13-23(28)14-10-21)7-4-8-27(30)29-20-22-11-15-24(29)16-12-22;1-20(2)23-12-14-24(15-13-23)26-18-27(21(3)4)29(28(19-26)22(5)6)32-17-16-31-30(32)25-10-8-7-9-11-25;2*1-4-11-21(12-5-1)24-17-10-18-25(22-13-6-2-7-14-22)26(24)29-20-19-28-27(29)23-15-8-3-9-16-23;3*1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;1-4-16-11-8-12-18(15(2)3)19(16)22-14-13-21-20(22)17-9-6-5-7-10-17;;;;;;;;;;/h5-19,21-24H,1-4H3;1,4-6,11-14,19,21-24,26-27H,2-3,7-10,15-18H2;1-5,7-8,17-18,21-24,28-29H,9-16,19-20H2;7-10,12-22H,1-6H3;2*1-15,17-20H;3*5-13,15-20H,1-4H3;5-9,11-15H,4H2,1-3H3;5*1H4;;;;;/q10*-1;;;;;;;;;; |
| InChIKey | JTGFAVOOCUROPN-UHFFFAOYSA-N |
| XLogP | 78.28 |
| TPSA | 178.20 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 316 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 5032.78 |
| LogP ≤ 5 | 78.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |