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

C45H28N6 — CID 138578875

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

3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile (PubChem CID 138578875) has the molecular formula C45H28N6 and a molecular weight of 652.76 g/mol. Its IUPAC name is 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 138578875
• Molecular Formula: C45H28N6
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.24
• IUPAC Name: 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5ccccn5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1
• InChI: InChI=1S/C45H28N6/c46-29-30-12-11-17-33(26-30)34-21-23-37-36-18-7-8-20-40(36)51(42(37)28-34)41-24-22-35(39-19-9-10-25-47-39)27-38(41)45-49-43(31-13-3-1-4-14-31)48-44(50-45)32-15-5-2-6-16-32/h1-28H
• InChIKey: BUAPYXDRYUPOLL-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 80.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile (CID 138578875) is 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile.

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

The canonical SMILES for 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile is N#Cc1cccc(-c2ccc3c4ccccc4n(-c4ccc(-c5ccccn5)cc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c2)c1.

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

The InChIKey is BUAPYXDRYUPOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N6/c46-29-30-12-11-17-33(26-30)34-21-23-37-36-18-7-8-20-40(36)51(42(37)28-34)41-24-22-35(39-19-9-10-25-47-39)27-38(41)45-49-43(31-13-3-1-4-14-31)48-44(50-45)32-15-5-2-6-16-32/h1-28H.

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

3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile has a molecular weight of 652.76 g/mol, XLogP of 10.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 138578875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).