C212H135F9N16 — CID 159024972
4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile;3-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[2-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile (PubChem CID 159024972) has the molecular formula C212H135F9N16 and a molecular weight of 3077.51 g/mol. Its IUPAC name is 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile;3-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[2-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile.
| Compound Name | 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile;3-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[2-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile |
|---|---|
| PubChem CID | 159024972 |
| Molecular Formula | C212H135F9N16 |
| Molecular Weight | 3077.51 g/mol |
| Exact Mass | 3075.09 |
| IUPAC Name | 4,5-bis[2,7-bis(2-methylphenyl)carbazol-9-yl]-2-(3-cyanophenyl)benzonitrile;3-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyano-4-[3-methyl-6-(trifluoromethyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[2-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile;3-[2-isocyano-4,5-bis[3-(2-methylphenyl)carbazol-9-yl]phenyl]benzonitrile |
| SMILES | Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C)cc3n(-c3cc(C#N)c(-c4cccc(C#N)c4)cc3-n3c4cc(-c5ccccc5C)ccc4c4ccc(-c5ccccc5C)cc43)c2c1.[C-]#[N+]c1cc(-n2c3ccc(C)cc3c3cc(C(F)(F)F)ccc32)c(-n2c3ccc(C(F)(F)F)cc3c3cc(C(F)(F)F)ccc32)cc1-c1cccc(C#N)c1.[C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccccc4C)ccc32)c(-n2c3ccccc3c3cc(-c4ccccc4C)ccc32)cc1-c1cccc(C#N)c1.[C-]#[N+]c1cc(-n2c3ccccc3c3ccc(-c4ccccc4C)cc32)c(-n2c3ccccc3c3ccc(-c4ccccc4C)cc32)cc1-c1cccc(C#N)c1 |
| InChI | InChI=1S/C66H46N4.2C52H34N4.C42H21F9N4/c1-41-14-5-9-20-52(41)47-24-28-56-57-29-25-48(53-21-10-6-15-42(53)2)34-62(57)69(61(56)33-47)65-37-51(40-68)60(46-19-13-18-45(32-46)39-67)38-66(65)70-63-35-49(54-22-11-7-16-43(54)3)26-30-58(63)59-31-27-50(36-64(59)70)55-23-12-8-17-44(55)4;1-33-13-4-6-17-39(33)37-23-25-49-44(28-37)41-19-8-10-21-47(41)55(49)51-30-43(36-16-12-15-35(27-36)32-53)46(54-3)31-52(51)56-48-22-11-9-20-42(48)45-29-38(24-26-50(45)56)40-18-7-5-14-34(40)2;1-33-13-4-6-17-39(33)37-23-25-43-41-19-8-10-21-47(41)55(49(43)28-37)51-30-45(36-16-12-15-35(27-36)32-53)46(54-3)31-52(51)56-48-22-11-9-20-42(48)44-26-24-38(29-50(44)56)40-18-7-5-14-34(40)2;1-22-6-10-34-29(14-22)30-16-25(40(43,44)45)7-11-35(30)55(34)39-20-33(53-2)28(24-5-3-4-23(15-24)21-52)19-38(39)54-36-12-8-26(41(46,47)48)17-31(36)32-18-27(42(49,50)51)9-13-37(32)54/h5-38H,1-4H3;2*4-31H,1-2H3;3-20H,1H3 |
| InChIKey | JUEAZYTXRRYBFT-UHFFFAOYSA-N |
| XLogP | 58.37 |
| TPSA | 171.47 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 237 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3077.51 |
| LogP ≤ 5 | 58.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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