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

C54H31F3N6 — CID 142543876

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

3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (PubChem CID 142543876) 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-[4-(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-[4-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 142543876
• 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-[4-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cc(-c5ccc(C(F)(F)F)cc5)ccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C54H31F3N6/c55-54(56,57)44-22-17-36(18-23-44)41-21-26-47(53-61-51(37-11-3-1-4-12-37)60-52(62-53)38-13-5-2-6-14-38)50(29-41)63-48-30-42(39-15-7-9-34(27-39)32-58)19-24-45(48)46-25-20-43(31-49(46)63)40-16-8-10-35(28-40)33-59/h1-31H
• InChIKey: FUIUSKXJAWOVPV-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-[4-(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-[4-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (CID 142543876) is 3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(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-[4-(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-[4-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccc(-c5cccc(C#N)c5)cc4n(-c4cc(-c5ccc(C(F)(F)F)cc5)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-[4-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?

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

3-[7-(3-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(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-[4-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 142543876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).