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

C56H36N8 — CID 146230615

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

2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine (PubChem CID 146230615) has the molecular formula C56H36N8 and a molecular weight of 820.96 g/mol. Its IUPAC name is 2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
• PubChem CID: 146230615
• Molecular Formula: C56H36N8
• Molecular Weight: 820.96 g/mol
• Exact Mass: 820.31
• IUPAC Name: 2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccn8)cc7)n6)ccc6c5c4c3CC6)n2)cc1
• InChI: InChI=1S/C56H36N8/c1-3-11-39(12-4-1)51-59-53(41-21-17-35(18-22-41)47-15-7-9-33-57-47)63-55(61-51)45-31-27-37-26-30-44-46(32-28-38-25-29-43(45)49(37)50(38)44)56-62-52(40-13-5-2-6-14-40)60-54(64-56)42-23-19-36(20-24-42)48-16-8-10-34-58-48/h1-25,27-29,31-34H,26,30H2
• InChIKey: AZOFAVASMHAUCC-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.96
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine (CID 146230615) is 2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccccn4)cc3)nc(-c3ccc4ccc5c(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccn8)cc7)n6)ccc6c5c4c3CC6)n2)cc1.

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

The InChIKey is AZOFAVASMHAUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N8/c1-3-11-39(12-4-1)51-59-53(41-21-17-35(18-22-41)47-15-7-9-33-57-47)63-55(61-51)45-31-27-37-26-30-44-46(32-28-38-25-29-43(45)49(37)50(38)44)56-62-52(40-13-5-2-6-14-40)60-54(64-56)42-23-19-36(20-24-42)48-16-8-10-34-58-48/h1-25,27-29,31-34H,26,30H2.

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

2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine has a molecular weight of 820.96 g/mol, XLogP of 12.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-[6-[4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]-4,5-dihydropyren-1-yl]-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 146230615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).