2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine

C62H38N2O — CID 164835343

About 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine

2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine (PubChem CID 164835343) has the molecular formula C62H38N2O and a molecular weight of 827.00 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine
• PubChem CID: 164835343
• Molecular Formula: C62H38N2O
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.30
• IUPAC Name: 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine
• SMILES: c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)oc5c7ccccc7c(-c7ccc8c9ccccc9c9ccccc9c8c7)cc65)c4)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C62H38N2O/c1-3-15-39(16-4-1)58-38-59(64-62(63-58)40-17-5-2-6-18-40)46-22-14-21-43(34-46)41-19-13-20-42(33-41)44-29-32-53-57-37-55(51-27-11-12-28-54(51)61(57)65-60(53)36-44)45-30-31-52-49-25-8-7-23-47(49)48-24-9-10-26-50(48)56(52)35-45/h1-38H
• InChIKey: LOSCYLSDBCVOHS-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.00
LogP ≤ 5	16.99
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-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine?

The IUPAC name of 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine (CID 164835343) is 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine.

What is the SMILES notation for 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine?

The canonical SMILES for 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccc(-c5ccc6c(c5)oc5c7ccccc7c(-c7ccc8c9ccccc9c9ccccc9c8c7)cc65)c4)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine?

The InChIKey is LOSCYLSDBCVOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N2O/c1-3-15-39(16-4-1)58-38-59(64-62(63-58)40-17-5-2-6-18-40)46-22-14-21-43(34-46)41-19-13-20-42(33-41)44-29-32-53-57-37-55(51-27-11-12-28-54(51)61(57)65-60(53)36-44)45-30-31-52-49-25-8-7-23-47(49)48-24-9-10-26-50(48)56(52)35-45/h1-38H.

What are the key properties of 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine?

2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine has a molecular weight of 827.00 g/mol, XLogP of 16.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-[3-(5-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-9-yl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 164835343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).