C252H180F12N16 — CID 160556570
2,6-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 160556570) has the molecular formula C252H180F12N16 and a molecular weight of 3660.30 g/mol. Its IUPAC name is 2,6-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile.
| Compound Name | 2,6-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile |
|---|---|
| PubChem CID | 160556570 |
| Molecular Formula | C252H180F12N16 |
| Molecular Weight | 3660.30 g/mol |
| Exact Mass | 3657.44 |
| IUPAC Name | 2,6-bis[2,7-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;2,6-bis[3,6-bis(3,5-dimethylphenyl)carbazol-9-yl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[2-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile;4-[2-cyano-4-(trifluoromethyl)phenyl]-2,6-bis[3-(3,5-dimethylphenyl)carbazol-9-yl]benzonitrile |
| SMILES | Cc1cc(C)cc(-c2ccc3c(c2)c2ccccc2n3-c2cc(-c3ccc(C(F)(F)F)cc3C#N)cc(-n3c4ccccc4c4cc(-c5cc(C)cc(C)c5)ccc43)c2C#N)c1.Cc1cc(C)cc(-c2ccc3c4ccccc4n(-c4cc(-c5ccc(C(F)(F)F)cc5C#N)cc(-n5c6ccccc6c6ccc(-c7cc(C)cc(C)c7)cc65)c4C#N)c3c2)c1.[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1cc(-n2c3cc(-c4cc(C)cc(C)c4)ccc3c3ccc(-c4cc(C)cc(C)c4)cc32)c(C#N)c(-n2c3cc(-c4cc(C)cc(C)c4)ccc3c3ccc(-c4cc(C)cc(C)c4)cc32)c1.[C-]#[N+]c1cc(C(F)(F)F)ccc1-c1cc(-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c(C#N)c(-n2c3ccc(-c4cc(C)cc(C)c4)cc3c3cc(-c4cc(C)cc(C)c4)ccc32)c1 |
| InChI | InChI=1S/2C71H53F3N4.2C55H37F3N4/c1-40-20-41(2)25-52(24-40)48-10-16-65-59(32-48)60-33-49(53-26-42(3)21-43(4)27-53)11-17-66(60)77(65)69-36-56(58-15-14-57(71(72,73)74)38-64(58)76-9)37-70(63(69)39-75)78-67-18-12-50(54-28-44(5)22-45(6)29-54)34-61(67)62-35-51(13-19-68(62)78)55-30-46(7)23-47(8)31-55;1-40-20-41(2)25-52(24-40)48-10-15-59-60-16-11-49(53-26-42(3)21-43(4)27-53)33-66(60)77(65(59)32-48)69-36-56(58-19-14-57(71(72,73)74)38-64(58)76-9)37-70(63(69)39-75)78-67-34-50(54-28-44(5)22-45(6)29-54)12-17-61(67)62-18-13-51(35-68(62)78)55-30-46(7)23-47(8)31-55;1-32-19-33(2)22-38(21-32)36-13-17-51-46(26-36)44-9-5-7-11-49(44)61(51)53-28-40(43-16-15-42(55(56,57)58)25-41(43)30-59)29-54(48(53)31-60)62-50-12-8-6-10-45(50)47-27-37(14-18-52(47)62)39-23-34(3)20-35(4)24-39;1-32-19-33(2)22-38(21-32)36-13-16-46-44-9-5-7-11-49(44)61(51(46)26-36)53-28-40(43-18-15-42(55(56,57)58)25-41(43)30-59)29-54(48(53)31-60)62-50-12-8-6-10-45(50)47-17-14-37(27-52(47)62)39-23-34(3)20-35(4)24-39/h2*10-38H,1-8H3;2*5-29H,1-4H3 |
| InChIKey | QYTJPGIAWXLMBS-UHFFFAOYSA-N |
| XLogP | 70.00 |
| TPSA | 190.90 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 280 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3660.30 |
| LogP ≤ 5 | 70.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |