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

C46H28N2O — CID 118229635

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

4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 118229635) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 118229635
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3oc4ccccc4c23)cc1
• InChI: InChI=1S/C46H28N2O/c1-2-12-29(13-3-1)44-43-40-22-8-9-23-42(40)49-46(43)48-45(47-44)34-17-11-16-32(27-34)30-14-10-15-31(26-30)33-24-25-39-37-20-5-4-18-35(37)36-19-6-7-21-38(36)41(39)28-33/h1-28H
• InChIKey: OBWOXUMSXPXENI-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 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine (CID 118229635) is 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine.

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

The canonical SMILES for 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2nc(-c3cccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)c3)nc3oc4ccccc4c23)cc1.

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

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

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

4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-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 4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 118229635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).