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

C54H31F3N6 — CID 147403621

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

4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile (PubChem CID 147403621) has the molecular formula C54H31F3N6 and a molecular weight of 820.88 g/mol. Its IUPAC name is 4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 147403621
• Molecular Formula: C54H31F3N6
• Molecular Weight: 820.88 g/mol
• Exact Mass: 820.26
• IUPAC Name: 4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3cccc(C(F)(F)F)c3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1
• InChI: InChI=1S/C54H31F3N6/c55-54(56,57)43-13-7-12-42(28-43)45-25-24-44(31-48(45)53-61-51(38-8-3-1-4-9-38)60-52(62-53)39-10-5-2-6-11-39)63-49-26-22-40(36-18-14-34(32-58)15-19-36)29-46(49)47-30-41(23-27-50(47)63)37-20-16-35(33-59)17-21-37/h1-31H
• InChIKey: DPFVXQRQMQYWOE-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 91.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.88
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile (CID 147403621) is 4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4)ccc2n3-c2ccc(-c3cccc(C(F)(F)F)c3)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)cc1.

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

The InChIKey is DPFVXQRQMQYWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31F3N6/c55-54(56,57)43-13-7-12-42(28-43)45-25-24-44(31-48(45)53-61-51(38-8-3-1-4-9-38)60-52(62-53)39-10-5-2-6-11-39)63-49-26-22-40(36-18-14-34(32-58)15-19-36)29-46(49)47-30-41(23-27-50(47)63)37-20-16-35(33-59)17-21-37/h1-31H.

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

4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 820.88 g/mol, XLogP of 13.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-cyanophenyl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 147403621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).