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

C58H36N2O — CID 170397397

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

4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170397397) has the molecular formula C58H36N2O and a molecular weight of 776.94 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 170397397
• Molecular Formula: C58H36N2O
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.28
• IUPAC Name: 4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)c4oc5ccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)cc5c4n3)cc2)cc1
• InChI: InChI=1S/C58H36N2O/c1-3-13-37(14-4-1)39-25-27-40(28-26-39)58-59-55(46-20-12-17-41(34-46)38-15-5-2-6-16-38)57-56(60-58)53-36-45(30-32-54(53)61-57)43-19-11-18-42(33-43)44-29-31-51-49-23-8-7-21-47(49)48-22-9-10-24-50(48)52(51)35-44/h1-36H
• InChIKey: IYAQIMYSJRNQEO-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	15.84
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-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine (CID 170397397) is 4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5ccccc5)c4)c4oc5ccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)cc5c4n3)cc2)cc1.

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

The InChIKey is IYAQIMYSJRNQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2O/c1-3-13-37(14-4-1)39-25-27-40(28-26-39)58-59-55(46-20-12-17-41(34-46)38-15-5-2-6-16-38)57-56(60-58)53-36-45(30-32-54(53)61-57)43-19-11-18-42(33-43)44-29-31-51-49-23-8-7-21-47(49)48-22-9-10-24-50(48)52(51)35-44/h1-36H.

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

4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 776.94 g/mol, XLogP of 15.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-phenylphenyl)-2-(4-phenylphenyl)-8-(3-triphenylen-2-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170397397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).