C221H180IrN16O2-2 — CID 160755449
2-(4-tert-butylphenyl)-5-[4-[4-(2-methylbutyl)phenyl]phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methylbutyl)dibenzofuran-2-yl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[4-(2-methylbutyl)phenyl]phenyl]carbazole;iridium;6-[9-[4-(2-methylbutyl)phenyl]carbazol-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;5-[3-(2-methylbutyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole;6-(9-phenylcarbazol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide (PubChem CID 160755449) has the molecular formula C221H180IrN16O2-2 and a molecular weight of 3284.20 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[4-[4-(2-methylbutyl)phenyl]phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methylbutyl)dibenzofuran-2-yl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[4-(2-methylbutyl)phenyl]phenyl]carbazole;iridium;6-[9-[4-(2-methylbutyl)phenyl]carbazol-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;5-[3-(2-methylbutyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole;6-(9-phenylcarbazol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide.
| Compound Name | 2-(4-tert-butylphenyl)-5-[4-[4-(2-methylbutyl)phenyl]phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methylbutyl)dibenzofuran-2-yl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[4-(2-methylbutyl)phenyl]phenyl]carbazole;iridium;6-[9-[4-(2-methylbutyl)phenyl]carbazol-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;5-[3-(2-methylbutyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole;6-(9-phenylcarbazol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide |
|---|---|
| PubChem CID | 160755449 |
| Molecular Formula | C221H180IrN16O2-2 |
| Molecular Weight | 3284.20 g/mol |
| Exact Mass | 3282.41 |
| IUPAC Name | 2-(4-tert-butylphenyl)-5-[4-[4-(2-methylbutyl)phenyl]phenyl]-1,3,4-oxadiazole;9-[3-carbazol-9-yl-5-[8-(2-methylbutyl)dibenzofuran-2-yl]phenyl]carbazole;9-[3-carbazol-9-yl-5-[4-(2-methylbutyl)phenyl]phenyl]carbazole;iridium;6-[9-[4-(2-methylbutyl)phenyl]carbazol-3-yl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;5-[3-(2-methylbutyl)-5-pyrido[3,2-b]indol-5-ylphenyl]pyrido[3,2-b]indole;6-(9-phenylcarbazol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide |
| SMILES | CCC(C)Cc1cc(-n2c3ccccc3c3ncccc32)cc(-n2c3ccccc3c3ncccc32)c1.CCC(C)Cc1ccc(-c2cc(-n3c4ccccc4c4ccccc43)cc(-n3c4ccccc4c4ccccc43)c2)cc1.CCC(C)Cc1ccc(-c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.CCC(C)Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccc[c-]c4n4nccc54)ccc32)cc1.CCC(C)Cc1ccc2oc3ccc(-c4cc(-n5c6ccccc6c6ccccc65)cc(-n5c6ccccc6c6ccccc65)c4)cc3c2c1.[Ir].[c-]1cccc2c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c3ccnn3c12 |
| InChI | InChI=1S/C47H36N2O.C41H34N2.C38H30N3.C33H28N4.C33H20N3.C29H32N2O.Ir/c1-3-30(2)24-31-20-22-46-40(25-31)41-28-32(21-23-47(41)50-46)33-26-34(48-42-16-8-4-12-36(42)37-13-5-9-17-43(37)48)29-35(27-33)49-44-18-10-6-14-38(44)39-15-7-11-19-45(39)49;1-3-28(2)24-29-20-22-30(23-21-29)31-25-32(42-38-16-8-4-12-34(38)35-13-5-9-17-39(35)42)27-33(26-31)43-40-18-10-6-14-36(40)37-15-7-11-19-41(37)43;1-3-25(2)22-26-12-16-29(17-13-26)40-35-10-6-4-9-31(35)34-24-28(15-19-36(34)40)27-14-18-32-33(23-27)30-8-5-7-11-37(30)41-38(32)20-21-39-41;1-3-22(2)18-23-19-24(36-28-12-6-4-10-26(28)32-30(36)14-8-16-34-32)21-25(20-23)37-29-13-7-5-11-27(29)33-31(37)15-9-17-35-33;1-2-8-24(9-3-1)35-30-12-6-4-11-26(30)29-21-23(15-17-31(29)35)22-14-16-27-28(20-22)25-10-5-7-13-32(25)36-33(27)18-19-34-36;1-6-20(2)19-21-7-9-22(10-8-21)23-11-13-24(14-12-23)27-30-31-28(32-27)25-15-17-26(18-16-25)29(3,4)5;/h4-23,25-30H,3,24H2,1-2H3;4-23,25-28H,3,24H2,1-2H3;4-10,12-21,23-25H,3,22H2,1-2H3;4-17,19-22H,3,18H2,1-2H3;1-12,14-21H;7-18,20H,6,19H2,1-5H3;/q;;-1;;-1;; |
| InChIKey | MWVQUKCMRSXVLJ-UHFFFAOYSA-N |
| XLogP | 58.38 |
| TPSA | 151.88 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 240 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3284.20 |
| LogP ≤ 5 | 58.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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