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

C56H35N7 — CID 137421368

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

4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile (PubChem CID 137421368) has the molecular formula C56H35N7 and a molecular weight of 805.95 g/mol. Its IUPAC name is 4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 137421368
• Molecular Formula: C56H35N7
• Molecular Weight: 805.95 g/mol
• Exact Mass: 805.30
• IUPAC Name: 4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)cc1
• InChI: InChI=1S/C56H35N7/c57-36-37-25-27-38(28-26-37)43-29-31-46-45-23-13-14-24-50(45)63(52(46)34-43)51-32-30-44(55-61-53(41-19-9-3-10-20-41)60-54(62-55)42-21-11-4-12-22-42)33-47(51)56-58-48(39-15-5-1-6-16-39)35-49(59-56)40-17-7-2-8-18-40/h1-35H
• InChIKey: NWCDTXYZHVVPHO-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 4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile?

The IUPAC name of 4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile (CID 137421368) is 4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile.

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

The canonical SMILES for 4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3c4ccccc4n(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3c2)cc1.

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

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

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

4-[9-[2-(4,6-diphenylpyrimidin-2-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 4-[9-[2-(4,6-diphenylpyrimidin-2-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 137421368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).