2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine

C₅₁H₃₁N₃O — CID 154624594

About 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine

2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine (PubChem CID 154624594) has the molecular formula C₅₁H₃₁N₃O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
• PubChem CID: 154624594
• Molecular Formula: C₅₁H₃₁N₃O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-c5ccccc5-c5ccc6c7ccccc7c7ccccc7c6c5)ccc34)n2)cc1
• InChI: InChI=1S/C51H31N3O/c1-3-13-32(14-4-1)49-52-50(33-15-5-2-6-16-33)54-51(53-49)36-25-28-45-44-27-24-35(30-47(44)55-48(45)31-36)38-18-8-7-17-37(38)34-23-26-43-41-21-10-9-19-39(41)40-20-11-12-22-42(40)46(43)29-34/h1-31H
• InChIKey: WYMPEOTWCWXOCO-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine (CID 154624594) is 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cc(-c5ccccc5-c5ccc6c7ccccc7c7ccccc7c6c5)ccc34)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The InChIKey is WYMPEOTWCWXOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-3-13-32(14-4-1)49-52-50(33-15-5-2-6-16-33)54-51(53-49)36-25-28-45-44-27-24-35(30-47(44)55-48(45)31-36)38-18-8-7-17-37(38)34-23-26-43-41-21-10-9-19-39(41)40-20-11-12-22-42(40)46(43)29-34/h1-31H.

What are the key properties of 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine?

2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine has a molecular weight of 701.83 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[7-(2-triphenylen-2-ylphenyl)dibenzofuran-3-yl]-1,3,5-triazine is sourced from PubChem (CID 154624594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154624594 — identifiers, structure, computed properties (public domain)

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