3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile

C55H35F6N9 — CID 138499169

About 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile

3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (PubChem CID 138499169) has the molecular formula C55H35F6N9 and a molecular weight of 935.94 g/mol. Its IUPAC name is 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• PubChem CID: 138499169
• Molecular Formula: C55H35F6N9
• Molecular Weight: 935.94 g/mol
• Exact Mass: 935.29
• IUPAC Name: 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile
• SMILES: Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1
• InChI: InChI=1S/C55H35F6N9/c1-29-63-30(2)66-52(65-29)35-15-21-49-42(25-35)39-9-5-7-11-46(39)69(49)48-19-13-33(28-62)23-41(48)44-24-34(38-18-17-37(54(56,57)58)27-45(38)55(59,60)61)14-20-51(44)70-47-12-8-6-10-40(47)43-26-36(16-22-50(43)70)53-67-31(3)64-32(4)68-53/h5-27H,1-4H3
• InChIKey: RKCROLKXWFNYDF-UHFFFAOYSA-N
• XLogP: 14.06
• TPSA: 110.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.94
LogP ≤ 5	14.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?

The IUPAC name of 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile (CID 138499169) is 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is Cc1nc(C)nc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(C#N)cc2-c2cc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)ccc2-n2c3ccccc3c3cc(-c4nc(C)nc(C)n4)ccc32)n1.

What is the InChIKey of 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?

The InChIKey is RKCROLKXWFNYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35F6N9/c1-29-63-30(2)66-52(65-29)35-15-21-49-42(25-35)39-9-5-7-11-46(39)69(49)48-19-13-33(28-62)23-41(48)44-24-34(38-18-17-37(54(56,57)58)27-45(38)55(59,60)61)14-20-51(44)70-47-12-8-6-10-40(47)43-26-36(16-22-50(43)70)53-67-31(3)64-32(4)68-53/h5-27H,1-4H3.

What are the key properties of 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile?

3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile has a molecular weight of 935.94 g/mol, XLogP of 14.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2,4-bis(trifluoromethyl)phenyl]-2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenyl]-4-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 138499169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).