4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine

C56H34N2O — CID 164835133

About 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine

4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine (PubChem CID 164835133) has the molecular formula C56H34N2O and a molecular weight of 750.90 g/mol. Its IUPAC name is 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
• PubChem CID: 164835133
• Molecular Formula: C56H34N2O
• Molecular Weight: 750.90 g/mol
• Exact Mass: 750.27
• IUPAC Name: 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5c(oc6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c65)c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C56H34N2O/c1-3-14-36(15-4-1)51-34-52(37-16-5-2-6-17-37)58-56(57-51)38-28-26-35(27-29-38)48-33-50-54-40(24-13-25-53(54)59-55(50)47-23-12-11-22-45(47)48)39-30-31-46-43-20-8-7-18-41(43)42-19-9-10-21-44(42)49(46)32-39/h1-34H
• InChIKey: SKBRVQVLYYAMQI-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.90
LogP ≤ 5	15.32
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 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine?

The IUPAC name of 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine (CID 164835133) is 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine.

What is the SMILES notation for 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine?

The canonical SMILES for 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cc5c(oc6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c65)c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine?

The InChIKey is SKBRVQVLYYAMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N2O/c1-3-14-36(15-4-1)51-34-52(37-16-5-2-6-17-37)58-56(57-51)38-28-26-35(27-29-38)48-33-50-54-40(24-13-25-53(54)59-55(50)47-23-12-11-22-45(47)48)39-30-31-46-43-20-8-7-18-41(43)42-19-9-10-21-44(42)49(46)32-39/h1-34H.

What are the key properties of 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine?

4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine has a molecular weight of 750.90 g/mol, XLogP of 15.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-diphenyl-2-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]pyrimidine is sourced from PubChem (CID 164835133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).