C224H186N12 — CID 157072749
4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile;9-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-diphenyl-4-pyridinyl)-5-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole;9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole (PubChem CID 157072749) has the molecular formula C224H186N12 and a molecular weight of 3046.04 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile;9-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-diphenyl-4-pyridinyl)-5-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole;9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole.
| Compound Name | 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile;9-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-diphenyl-4-pyridinyl)-5-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole;9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole |
|---|---|
| PubChem CID | 157072749 |
| Molecular Formula | C224H186N12 |
| Molecular Weight | 3046.04 g/mol |
| Exact Mass | 3043.49 |
| IUPAC Name | 4,5-bis[2,7-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-(2,6-dimethyl-4-pyridinyl)benzonitrile;9-[2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-4-(2,6-diphenyl-4-pyridinyl)-5-isocyanophenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole;9-[4-(2,6-diphenyl-4-pyridinyl)-5-isocyano-2-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-3-(2,4,6-trimethylphenyl)carbazole |
| SMILES | Cc1cc(C)c(-c2ccc3c4ccc(-c5c(C)cc(C)cc5C)cc4n(-c4cc(C#N)c(-c5cc(C)nc(C)c5)cc4-n4c5cc(-c6c(C)cc(C)cc6C)ccc5c5ccc(-c6c(C)cc(C)cc6C)cc54)c3c2)c(C)c1.[C-]#[N+]c1cc(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccc(-c4c(C)cc(C)cc4C)cc3c3cc(-c4c(C)cc(C)cc4C)ccc32)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)c1.[C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)c(-n2c3ccccc3c3cc(-c4c(C)cc(C)cc4C)ccc32)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)c1 |
| InChI | InChI=1S/C84H70N4.C74H66N4.C66H50N4/c1-48-32-52(5)81(53(6)33-48)62-24-28-75-68(40-62)69-41-63(82-54(7)34-49(2)35-55(82)8)25-29-76(69)87(75)79-46-67(66-44-72(60-20-16-14-17-21-60)86-73(45-66)61-22-18-15-19-23-61)74(85-13)47-80(79)88-77-30-26-64(83-56(9)36-50(3)37-57(83)10)42-70(77)71-43-65(27-31-78(71)88)84-58(11)38-51(4)39-59(84)12;1-40-23-44(5)71(45(6)24-40)54-15-19-60-61-20-16-55(72-46(7)25-41(2)26-47(72)8)34-66(61)77(65(60)33-54)69-37-59(39-75)64(58-31-52(13)76-53(14)32-58)38-70(69)78-67-35-56(73-48(9)27-42(3)28-49(73)10)17-21-62(67)63-22-18-57(36-68(63)78)74-50(11)29-43(4)30-51(74)12;1-40-30-42(3)65(43(4)31-40)48-26-28-61-54(34-48)51-22-14-16-24-59(51)69(61)63-38-53(50-36-56(46-18-10-8-11-19-46)68-57(37-50)47-20-12-9-13-21-47)58(67-7)39-64(63)70-60-25-17-15-23-52(60)55-35-49(27-29-62(55)70)66-44(5)32-41(2)33-45(66)6/h14-47H,1-12H3;15-38H,1-14H3;8-39H,1-6H3 |
| InChIKey | ACPUUBAJMYVSDV-UHFFFAOYSA-N |
| XLogP | 61.01 |
| TPSA | 100.76 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 236 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3046.04 |
| LogP ≤ 5 | 61.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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