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

C54H31F3N6 — CID 138486444

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

2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile (PubChem CID 138486444) has the molecular formula C54H31F3N6 and a molecular weight of 820.88 g/mol. Its IUPAC name is 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 138486444
• Molecular Formula: C54H31F3N6
• Molecular Weight: 820.88 g/mol
• Exact Mass: 820.26
• IUPAC Name: 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C54H31F3N6/c55-54(56,57)42-24-19-34(20-25-42)37-21-26-45(53-61-51(35-11-3-1-4-12-35)60-52(62-53)36-13-5-2-6-14-36)50(31-37)63-48-27-22-38(43-17-9-7-15-40(43)32-58)29-46(48)47-30-39(23-28-49(47)63)44-18-10-8-16-41(44)33-59/h1-31H
• InChIKey: XKKKIHOTHRNORK-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 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile (CID 138486444) is 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C#N)ccc1n2-c1cc(-c2ccc(C(F)(F)F)cc2)ccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

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

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

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

2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(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 2-[6-(2-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 138486444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).