4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole

C56H35N3 — CID 142701553

About 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole

4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole (PubChem CID 142701553) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole
• PubChem CID: 142701553
• Molecular Formula: C56H35N3
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.28
• IUPAC Name: 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(-n5c(-c6ccc7ccccc7c6)nnc5-c5ccc6ccccc6c5)cc4)cc4ccc5cccc2c5c43)cc1
• InChI: InChI=1S/C56H35N3/c1-3-14-39(15-4-1)51-49-21-11-20-41-24-25-44-34-47(35-50(54(44)52(41)49)53(51)40-16-5-2-6-17-40)38-28-30-48(31-29-38)59-55(45-26-22-36-12-7-9-18-42(36)32-45)57-58-56(59)46-27-23-37-13-8-10-19-43(37)33-46/h1-35H
• InChIKey: VOAORCZKTJXNRN-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	14.81
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 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole?

The IUPAC name of 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole (CID 142701553) is 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole.

What is the SMILES notation for 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole?

The canonical SMILES for 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(-n5c(-c6ccc7ccccc7c6)nnc5-c5ccc6ccccc6c5)cc4)cc4ccc5cccc2c5c43)cc1.

What is the InChIKey of 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole?

The InChIKey is VOAORCZKTJXNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3/c1-3-14-39(15-4-1)51-49-21-11-20-41-24-25-44-34-47(35-50(54(44)52(41)49)53(51)40-16-5-2-6-17-40)38-28-30-48(31-29-38)59-55(45-26-22-36-12-7-9-18-42(36)32-45)57-58-56(59)46-27-23-37-13-8-10-19-43(37)33-46/h1-35H.

What are the key properties of 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole?

4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole has a molecular weight of 749.92 g/mol, XLogP of 14.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,5-diphenylpyren-2-yl)phenyl]-3,5-dinaphthalen-2-yl-1,2,4-triazole is sourced from PubChem (CID 142701553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).