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

C47H28F3N5 — CID 138486655

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

3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (PubChem CID 138486655) has the molecular formula C47H28F3N5 and a molecular weight of 719.77 g/mol. Its IUPAC name is 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 138486655
• Molecular Formula: C47H28F3N5
• Molecular Weight: 719.77 g/mol
• Exact Mass: 719.23
• IUPAC Name: 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5cccc(C(F)(F)F)c5)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C47H28F3N5/c48-47(49,50)37-18-10-17-34(26-37)36-22-24-40(46-53-44(31-12-3-1-4-13-31)52-45(54-46)32-14-5-2-6-15-32)43(28-36)55-41-20-8-7-19-38(41)39-23-21-35(27-42(39)55)33-16-9-11-30(25-33)29-51/h1-28H
• InChIKey: PULFWUPCYAMVSU-UHFFFAOYSA-N
• XLogP: 12.19
• TPSA: 67.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.77
LogP ≤ 5	12.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (CID 138486655) is 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccccc4n(-c4cc(-c5cccc(C(F)(F)F)c5)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.

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

The InChIKey is PULFWUPCYAMVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28F3N5/c48-47(49,50)37-18-10-17-34(26-37)36-22-24-40(46-53-44(31-12-3-1-4-13-31)52-45(54-46)32-14-5-2-6-15-32)43(28-36)55-41-20-8-7-19-38(41)39-23-21-35(27-42(39)55)33-16-9-11-30(25-33)29-51/h1-28H.

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

3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 719.77 g/mol, XLogP of 12.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 138486655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).