2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine

C58H38N2 — CID 165375591

About 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine

2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine (PubChem CID 165375591) has the molecular formula C58H38N2 and a molecular weight of 762.96 g/mol. Its IUPAC name is 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine
• PubChem CID: 165375591
• Molecular Formula: C58H38N2
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.30
• IUPAC Name: 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
• InChI: InChI=1S/C58H38N2/c1-5-18-39(19-6-1)45-33-46(40-20-7-2-8-21-40)35-47(34-45)43-26-17-27-44(32-43)48-36-53-51-30-14-13-28-49(51)50-29-15-16-31-52(50)57(53)54(37-48)58-59-55(41-22-9-3-10-23-41)38-56(60-58)42-24-11-4-12-25-42/h1-38H
• InChIKey: HZKZCXYWMHKQRM-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine (CID 165375591) is 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c5c6ccccc6c6ccccc6c5c4)c3)c2)cc1.

What is the InChIKey of 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine?

The InChIKey is HZKZCXYWMHKQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2/c1-5-18-39(19-6-1)45-33-46(40-20-7-2-8-21-40)35-47(34-45)43-26-17-27-44(32-43)48-36-53-51-30-14-13-28-49(51)50-29-15-16-31-52(50)57(53)54(37-48)58-59-55(41-22-9-3-10-23-41)38-56(60-58)42-24-11-4-12-25-42/h1-38H.

What are the key properties of 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine?

2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine has a molecular weight of 762.96 g/mol, XLogP of 15.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(3,5-diphenylphenyl)phenyl]triphenylen-1-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 165375591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).