2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C52H32N2O — CID 170397386

About 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170397386) has the molecular formula C52H32N2O and a molecular weight of 700.84 g/mol. Its IUPAC name is 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 170397386
• Molecular Formula: C52H32N2O
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.25
• IUPAC Name: 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)c3oc4ccc(-c5cccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)c5)cc4c3n2)cc1
• InChI: InChI=1S/C52H32N2O/c1-3-13-33(14-4-1)49-51-50(54-52(53-49)34-15-5-2-6-16-34)47-32-40(26-28-48(47)55-51)38-20-12-18-36(30-38)35-17-11-19-37(29-35)39-25-27-45-43-23-8-7-21-41(43)42-22-9-10-24-44(42)46(45)31-39/h1-32H
• InChIKey: VOTYHUPLRUEEDS-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 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 170397386) is 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3oc4ccc(-c5cccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)c5)cc4c3n2)cc1.

What is the InChIKey of 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

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

What are the key properties of 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine 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 2,4-diphenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170397386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).