2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C46H28N2O — CID 170397380

About 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170397380) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 170397380
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccccc3)c3oc4cc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)ccc4c3n2)cc1
• InChI: InChI=1S/C46H28N2O/c1-3-11-31(12-4-1)43-45-44(48-46(47-43)32-13-5-2-6-14-32)40-26-24-34(28-42(40)49-45)30-21-19-29(20-22-30)33-23-25-39-37-17-8-7-15-35(37)36-16-9-10-18-38(36)41(39)27-33/h1-28H
• InChIKey: IBVQHJSKAKHHIJ-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	12.50
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-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 170397380) is 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3oc4cc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)ccc4c3n2)cc1.

What is the InChIKey of 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is IBVQHJSKAKHHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-3-11-31(12-4-1)43-45-44(48-46(47-43)32-13-5-2-6-14-32)40-26-24-34(28-42(40)49-45)30-21-19-29(20-22-30)33-23-25-39-37-17-8-7-15-35(37)36-16-9-10-18-38(36)41(39)27-33/h1-28H.

What are the key properties of 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 624.74 g/mol, XLogP of 12.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-7-(4-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170397380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).