4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine

C52H32N2O — CID 171585514

About 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine

4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine (PubChem CID 171585514) has the molecular formula C52H32N2O and a molecular weight of 700.84 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine
• PubChem CID: 171585514
• Molecular Formula: C52H32N2O
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.25
• IUPAC Name: 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine
• SMILES: c1ccc(-c2cc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc(-c4ccccc4)n3)cc(-c3cccc4c3oc3ccccc34)c2)cc1
• InChI: InChI=1S/C52H32N2O/c1-3-14-33(15-4-1)36-28-37(39-23-13-24-46-45-22-11-12-25-50(45)55-51(39)46)30-38(29-36)49-32-48(53-52(54-49)34-16-5-2-6-17-34)35-26-27-44-42-20-8-7-18-40(42)41-19-9-10-21-43(41)47(44)31-35/h1-32H
• InChIKey: PRQSKXXOGINCPC-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	14.17
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-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine?

The IUPAC name of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine (CID 171585514) is 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine.

What is the SMILES notation for 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine?

The canonical SMILES for 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine is c1ccc(-c2cc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)nc(-c4ccccc4)n3)cc(-c3cccc4c3oc3ccccc34)c2)cc1.

What is the InChIKey of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine?

The InChIKey is PRQSKXXOGINCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O/c1-3-14-33(15-4-1)36-28-37(39-23-13-24-46-45-22-11-12-25-50(45)55-51(39)46)30-38(29-36)49-32-48(53-52(54-49)34-16-5-2-6-17-34)35-26-27-44-42-20-8-7-18-40(42)41-19-9-10-21-43(41)47(44)31-35/h1-32H.

What are the key properties of 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine?

4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine has a molecular weight of 700.84 g/mol, XLogP of 14.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzofuran-4-yl-5-phenylphenyl)-2-phenyl-6-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 171585514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).