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

C45H29N5 — CID 134380990

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

2-phenyl-4-(4-phenylphenyl)-6-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine (PubChem CID 134380990) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-6-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine
• PubChem CID: 134380990
• Molecular Formula: C45H29N5
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.24
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-6-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5cc6cc(-c7ccc(-c8ccccn8)cn7)ccc6cc5c4)n3)cc2)cc1
• InChI: InChI=1S/C45H29N5/c1-3-9-30(10-4-1)31-14-16-33(17-15-31)44-48-43(32-11-5-2-6-12-32)49-45(50-44)37-21-19-35-25-39-27-36(20-18-34(39)26-40(35)28-37)42-23-22-38(29-47-42)41-13-7-8-24-46-41/h1-29H
• InChIKey: KHTHESJQJLDLMH-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine (CID 134380990) is 2-phenyl-4-(4-phenylphenyl)-6-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5cc6cc(-c7ccc(-c8ccccn8)cn7)ccc6cc5c4)n3)cc2)cc1.

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

The InChIKey is KHTHESJQJLDLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c1-3-9-30(10-4-1)31-14-16-33(17-15-31)44-48-43(32-11-5-2-6-12-32)49-45(50-44)37-21-19-35-25-39-27-36(20-18-34(39)26-40(35)28-37)42-23-22-38(29-47-42)41-13-7-8-24-46-41/h1-29H.

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

2-phenyl-4-(4-phenylphenyl)-6-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine has a molecular weight of 639.76 g/mol, XLogP of 10.97, 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-[6-(5-pyridin-2-yl-2-pyridinyl)anthracen-2-yl]-1,3,5-triazine is sourced from PubChem (CID 134380990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).