3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile

C54H31F3N6 — CID 138486658

About 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile

3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (PubChem CID 138486658) has the molecular formula C54H31F3N6 and a molecular weight of 820.88 g/mol. Its IUPAC name is 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 138486658
• Molecular Formula: C54H31F3N6
• Molecular Weight: 820.88 g/mol
• Exact Mass: 820.26
• IUPAC Name: 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cc(-c5ccccc5C(F)(F)F)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C54H31F3N6/c55-54(56,57)47-20-8-7-19-43(47)42-23-26-46(53-61-51(36-13-3-1-4-14-36)60-52(62-53)37-15-5-2-6-16-37)50(31-42)63-48-29-40(38-17-9-11-34(27-38)32-58)21-24-44(48)45-25-22-41(30-49(45)63)39-18-10-12-35(28-39)33-59/h1-31H
• InChIKey: MAXLNHBYHQBRSO-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 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?

The IUPAC name of 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (CID 138486658) is 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.

What is the SMILES notation for 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?

The canonical SMILES for 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cc(-c5ccccc5C(F)(F)F)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.

What is the InChIKey of 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?

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

What are the key properties of 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?

3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-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 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 138486658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).