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

C37H21N5 — CID 130264404

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

4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 130264404) has the molecular formula C37H21N5 and a molecular weight of 535.61 g/mol. Its IUPAC name is 4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 130264404
• Molecular Formula: C37H21N5
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.18
• IUPAC Name: 4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1
• InChI: InChI=1S/C37H21N5/c38-22-23-4-6-29(7-5-23)35-40-36(30-12-8-24(9-13-30)25-18-20-39-21-19-25)42-37(41-35)32-17-15-28-11-10-26-2-1-3-27-14-16-31(32)34(28)33(26)27/h1-21H
• InChIKey: FXXFDHYZFXCYIY-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 130264404) is 4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4ccc5cccc6ccc3c4c56)n2)cc1.

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

The InChIKey is FXXFDHYZFXCYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21N5/c38-22-23-4-6-29(7-5-23)35-40-36(30-12-8-24(9-13-30)25-18-20-39-21-19-25)42-37(41-35)32-17-15-28-11-10-26-2-1-3-27-14-16-31(32)34(28)33(26)27/h1-21H.

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

4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 535.61 g/mol, XLogP of 8.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 130264404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).