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

C56H36N6 — CID 122416054

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

2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine (PubChem CID 122416054) has the molecular formula C56H36N6 and a molecular weight of 792.95 g/mol. Its IUPAC name is 2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
• PubChem CID: 122416054
• Molecular Formula: C56H36N6
• Molecular Weight: 792.95 g/mol
• Exact Mass: 792.30
• IUPAC Name: 2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc(-c4cc(-c5ccc(-c6ccncc6)cc5)cc(-c5ccc6c(ccc7ccccc76)c5)c4)n3)cn2)cc1
• InChI: InChI=1S/C56H36N6/c1-2-9-41(10-3-1)53-26-24-46(36-59-53)55-60-54(43-20-18-42(19-21-43)52-12-6-7-29-58-52)61-56(62-55)49-34-47(38-15-13-37(14-16-38)39-27-30-57-31-28-39)33-48(35-49)44-23-25-51-45(32-44)22-17-40-8-4-5-11-50(40)51/h1-36H
• InChIKey: AOEXWTQRIHOFGL-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.95
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine (CID 122416054) is 2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccn5)cc4)nc(-c4cc(-c5ccc(-c6ccncc6)cc5)cc(-c5ccc6c(ccc7ccccc76)c5)c4)n3)cn2)cc1.

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

The InChIKey is AOEXWTQRIHOFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N6/c1-2-9-41(10-3-1)53-26-24-46(36-59-53)55-60-54(43-20-18-42(19-21-43)52-12-6-7-29-58-52)61-56(62-55)49-34-47(38-15-13-37(14-16-38)39-27-30-57-31-28-39)33-48(35-49)44-23-25-51-45(32-44)22-17-40-8-4-5-11-50(40)51/h1-36H.

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

2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine has a molecular weight of 792.95 g/mol, XLogP of 13.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 122416054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).