2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine

C43H28N4 — CID 130263080

About 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine

2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine (PubChem CID 130263080) has the molecular formula C43H28N4 and a molecular weight of 600.73 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
• PubChem CID: 130263080
• Molecular Formula: C43H28N4
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.23
• IUPAC Name: 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
• SMILES: Cc1ccccc1-c1nc(-c2ccc(-c3ccncc3)cc2)nc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)n1
• InChI: InChI=1S/C43H28N4/c1-27-5-2-3-8-36(27)43-46-41(34-15-9-28(10-16-34)29-23-25-44-26-24-29)45-42(47-43)35-17-11-30(12-18-35)37-21-19-33-14-13-31-6-4-7-32-20-22-38(37)40(33)39(31)32/h2-26H,1H3
• InChIKey: PEAMTNFSDGLSFW-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine (CID 130263080) is 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine is Cc1ccccc1-c1nc(-c2ccc(-c3ccncc3)cc2)nc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)n1.

What is the InChIKey of 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine?

The InChIKey is PEAMTNFSDGLSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N4/c1-27-5-2-3-8-36(27)43-46-41(34-15-9-28(10-16-34)29-23-25-44-26-24-29)45-42(47-43)35-17-11-30(12-18-35)37-21-19-33-14-13-31-6-4-7-32-20-22-38(37)40(33)39(31)32/h2-26H,1H3.

What are the key properties of 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine?

2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine has a molecular weight of 600.73 g/mol, XLogP of 10.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 130263080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).