4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile

C84H52F12N6 — CID 139402034

About 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile

4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile (PubChem CID 139402034) has the molecular formula C84H52F12N6 and a molecular weight of 1373.36 g/mol. Its IUPAC name is 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
• PubChem CID: 139402034
• Molecular Formula: C84H52F12N6
• Molecular Weight: 1373.36 g/mol
• Exact Mass: 1372.41
• IUPAC Name: 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile
• SMILES: Cc1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc(-n2c3ccc(C)cc3c3cc(-c4cc5c6ccc(C)cc6n(-c6cc(C#N)cc(-n7c8cc(C)ccc8c8ccc(C)cc87)c6-c6ccc(C(F)(F)F)cc6C(F)(F)F)c5cc4C)ccc32)c1-c1ccc(C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C84H52F12N6/c1-43-14-24-68-61(27-43)54-9-7-8-10-67(54)99(68)75-33-49(41-97)34-76(79(75)58-22-17-52(81(85,86)87)38-65(58)83(91,92)93)100-69-25-15-44(2)28-62(69)63-37-51(16-26-70(63)100)60-40-64-57-21-13-47(5)31-73(57)102(74(64)32-48(60)6)78-36-50(42-98)35-77(80(78)59-23-18-53(82(88,89)90)39-66(59)84(94,95)96)101-71-29-45(3)11-19-55(71)56-20-12-46(4)30-72(56)101/h7-40H,1-6H3
• InChIKey: ABVNSNXTJSFKFN-UHFFFAOYSA-N
• XLogP: 24.75
• TPSA: 67.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1373.36
LogP ≤ 5	24.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile?

The IUPAC name of 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile (CID 139402034) is 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile is Cc1ccc2c(c1)c1ccccc1n2-c1cc(C#N)cc(-n2c3ccc(C)cc3c3cc(-c4cc5c6ccc(C)cc6n(-c6cc(C#N)cc(-n7c8cc(C)ccc8c8ccc(C)cc87)c6-c6ccc(C(F)(F)F)cc6C(F)(F)F)c5cc4C)ccc32)c1-c1ccc(C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile?

The InChIKey is ABVNSNXTJSFKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H52F12N6/c1-43-14-24-68-61(27-43)54-9-7-8-10-67(54)99(68)75-33-49(41-97)34-76(79(75)58-22-17-52(81(85,86)87)38-65(58)83(91,92)93)100-69-25-15-44(2)28-62(69)63-37-51(16-26-70(63)100)60-40-64-57-21-13-47(5)31-73(57)102(74(64)32-48(60)6)78-36-50(42-98)35-77(80(78)59-23-18-53(82(88,89)90)39-66(59)84(94,95)96)101-71-29-45(3)11-19-55(71)56-20-12-46(4)30-72(56)101/h7-40H,1-6H3.

What are the key properties of 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile?

4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile has a molecular weight of 1373.36 g/mol, XLogP of 24.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,4-bis(trifluoromethyl)phenyl]-3-[3-[9-[2-[2,4-bis(trifluoromethyl)phenyl]-5-cyano-3-(2,7-dimethylcarbazol-9-yl)phenyl]-2,7-dimethylcarbazol-3-yl]-6-methylcarbazol-9-yl]-5-(3-methylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 139402034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).