2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

C46H28N2O — CID 170397354

About 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine

2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170397354) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 170397354
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c3oc4c(-c5ccccc5)cccc4c3n2)cc1
• InChI: InChI=1S/C46H28N2O/c1-3-13-29(14-4-1)34-23-12-24-40-43-45(49-44(34)40)42(47-46(48-43)30-15-5-2-6-16-30)33-18-11-17-31(27-33)32-25-26-39-37-21-8-7-19-35(37)36-20-9-10-22-38(36)41(39)28-32/h1-28H
• InChIKey: RRQDPZJWEINQMO-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 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 170397354) is 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c3oc4c(-c5ccccc5)cccc4c3n2)cc1.

What is the InChIKey of 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

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

What are the key properties of 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

2,6-diphenyl-4-(3-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 2,6-diphenyl-4-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170397354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).