5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole

C₄₀H₂₅N₃ — CID 118311578

About 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole

5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole (PubChem CID 118311578) has the molecular formula C₄₀H₂₅N₃ and a molecular weight of 547.66 g/mol. Its IUPAC name is 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole.

Molecular Properties

• Compound Name: 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole
• PubChem CID: 118311578
• Molecular Formula: C₄₀H₂₅N₃
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.20
• IUPAC Name: 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole
• SMILES: c1ccc(-n2nc(-c3ccc4ccc5cccc6ccc3c4c56)nc2-c2ccc(-c3ccc4ccccc4c3)cc2)cc1
• InChI: InChI=1S/C40H25N3/c1-2-11-34(12-3-1)43-40(31-18-13-27(14-19-31)33-20-15-26-7-4-5-8-32(26)25-33)41-39(42-43)36-24-22-30-17-16-28-9-6-10-29-21-23-35(36)38(30)37(28)29/h1-25H
• InChIKey: CVZWJOUQDIYCKH-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole?

The IUPAC name of 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole (CID 118311578) is 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole.

What is the SMILES notation for 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole?

The canonical SMILES for 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole is c1ccc(-n2nc(-c3ccc4ccc5cccc6ccc3c4c56)nc2-c2ccc(-c3ccc4ccccc4c3)cc2)cc1.

What is the InChIKey of 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole?

The InChIKey is CVZWJOUQDIYCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3/c1-2-11-34(12-3-1)43-40(31-18-13-27(14-19-31)33-20-15-26-7-4-5-8-32(26)25-33)41-39(42-43)36-24-22-30-17-16-28-9-6-10-29-21-23-35(36)38(30)37(28)29/h1-25H.

What are the key properties of 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole?

5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole has a molecular weight of 547.66 g/mol, XLogP of 10.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-naphthalen-2-ylphenyl)-1-phenyl-3-pyren-1-yl-1,2,4-triazole is sourced from PubChem (CID 118311578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118311578 — identifiers, structure, computed properties (public domain)

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