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

C46H28N4 — CID 130264412

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

2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine (PubChem CID 130264412) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
• PubChem CID: 130264412
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6ccncc6)cc5)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)cc3)cccc2c1
• InChI: InChI=1S/C46H28N4/c1-2-9-38-31(5-1)6-4-10-39(38)32-13-19-37(20-14-32)45-48-44(36-17-11-29(12-18-36)30-25-27-47-28-26-30)49-46(50-45)41-24-22-35-16-15-33-7-3-8-34-21-23-40(41)43(35)42(33)34/h1-28H
• InChIKey: PDLSAIGAMYQDHT-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	11.65
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-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine (CID 130264412) is 2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine is c1ccc2c(-c3ccc(-c4nc(-c5ccc(-c6ccncc6)cc5)nc(-c5ccc6ccc7cccc8ccc5c6c78)n4)cc3)cccc2c1.

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

The InChIKey is PDLSAIGAMYQDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-2-9-38-31(5-1)6-4-10-39(38)32-13-19-37(20-14-32)45-48-44(36-17-11-29(12-18-36)30-25-27-47-28-26-30)49-46(50-45)41-24-22-35-16-15-33-7-3-8-34-21-23-40(41)43(35)42(33)34/h1-28H.

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

2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine has a molecular weight of 636.76 g/mol, XLogP of 11.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-naphthalen-1-ylphenyl)-4-pyren-1-yl-6-(4-pyridin-4-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 130264412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).