2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine

C49H31N5 — CID 134380984

About 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine

2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine (PubChem CID 134380984) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine
• PubChem CID: 134380984
• Molecular Formula: C49H31N5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.26
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6ccc(-c7ccc(-c8ccncc8)cn7)cc6c6ccccc6c5c4)n3)cc2)cc1
• InChI: InChI=1S/C49H31N5/c1-3-9-32(10-4-1)33-15-17-36(18-16-33)48-52-47(35-11-5-2-6-12-35)53-49(54-48)38-20-23-43-42-22-19-37(29-44(42)40-13-7-8-14-41(40)45(43)30-38)46-24-21-39(31-51-46)34-25-27-50-28-26-34/h1-31H
• InChIKey: JNIBPQPEFBTXFL-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	12.12
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 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine (CID 134380984) is 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine.

What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine?

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c6ccc(-c7ccc(-c8ccncc8)cn7)cc6c6ccccc6c5c4)n3)cc2)cc1.

What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine?

The InChIKey is JNIBPQPEFBTXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-3-9-32(10-4-1)33-15-17-36(18-16-33)48-52-47(35-11-5-2-6-12-35)53-49(54-48)38-20-23-43-42-22-19-37(29-44(42)40-13-7-8-14-41(40)45(43)30-38)46-24-21-39(31-51-46)34-25-27-50-28-26-34/h1-31H.

What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine?

2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine has a molecular weight of 689.82 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-phenylphenyl)-6-[7-(5-pyridin-4-yl-2-pyridinyl)triphenylen-2-yl]-1,3,5-triazine is sourced from PubChem (CID 134380984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).