2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine

C44H28N4 — CID 130265192

About 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine

2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine (PubChem CID 130265192) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
• PubChem CID: 130265192
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1
• InChI: InChI=1S/C44H28N4/c1-2-10-31(11-3-1)42-46-43(48-44(47-42)33-23-19-30(20-24-33)41-16-8-9-27-45-41)32-21-17-29(18-22-32)34-25-26-39-37-14-5-4-12-35(37)36-13-6-7-15-38(36)40(39)28-34/h1-28H
• InChIKey: KMYRETUFANYFSN-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	11.06
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-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine (CID 130265192) is 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)nc(-c3ccc(-c4ccccn4)cc3)n2)cc1.

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

The InChIKey is KMYRETUFANYFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-2-10-31(11-3-1)42-46-43(48-44(47-42)33-23-19-30(20-24-33)41-16-8-9-27-45-41)32-21-17-29(18-22-32)34-25-26-39-37-14-5-4-12-35(37)36-13-6-7-15-38(36)40(39)28-34/h1-28H.

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

2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine has a molecular weight of 612.74 g/mol, XLogP of 11.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-pyridin-2-ylphenyl)-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 130265192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).