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

C56H35N7 — CID 137421152

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

2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile (PubChem CID 137421152) has the molecular formula C56H35N7 and a molecular weight of 805.95 g/mol. Its IUPAC name is 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 137421152
• Molecular Formula: C56H35N7
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.30
• IUPAC Name: 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc2c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C56H35N7/c57-36-43-25-13-14-26-44(43)41-29-31-46-45-27-15-16-28-50(45)63(52(46)34-41)51-32-30-42(56-61-54(39-21-9-3-10-22-39)60-55(62-56)40-23-11-4-12-24-40)33-47(51)49-35-48(37-17-5-1-6-18-37)58-53(59-49)38-19-7-2-8-20-38/h1-35H
• InChIKey: JFNOBOBVCCJQTD-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 93.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.95
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile (CID 137421152) is 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile.

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

The canonical SMILES for 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile is N#Cc1ccccc1-c1ccc2c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1.

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

The InChIKey is JFNOBOBVCCJQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N7/c57-36-43-25-13-14-26-44(43)41-29-31-46-45-27-15-16-28-50(45)63(52(46)34-41)51-32-30-42(56-61-54(39-21-9-3-10-22-39)60-55(62-56)40-23-11-4-12-24-40)33-47(51)49-35-48(37-17-5-1-6-18-37)58-53(59-49)38-19-7-2-8-20-38/h1-35H.

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

2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 805.95 g/mol, XLogP of 13.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[2-(2,6-diphenylpyrimidin-4-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 137421152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).