4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine

C46H30N2 — CID 137389682

About 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine

4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine (PubChem CID 137389682) has the molecular formula C46H30N2 and a molecular weight of 610.76 g/mol. Its IUPAC name is 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine
• PubChem CID: 137389682
• Molecular Formula: C46H30N2
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.24
• IUPAC Name: 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine
• SMILES: c1ccc(-c2cccc(-c3ccnc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4)n3)c2)cc1
• InChI: InChI=1S/C46H30N2/c1-2-11-31(12-3-1)32-13-9-17-37(28-32)45-25-26-47-46(48-45)38-18-10-16-35(29-38)33-14-8-15-34(27-33)36-23-24-43-41-21-5-4-19-39(41)40-20-6-7-22-42(40)44(43)30-36/h1-30H
• InChIKey: REOBQOTUMICQES-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	12.27
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 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine?

The IUPAC name of 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine (CID 137389682) is 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine.

What is the SMILES notation for 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine?

The canonical SMILES for 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine is c1ccc(-c2cccc(-c3ccnc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4)n3)c2)cc1.

What is the InChIKey of 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine?

The InChIKey is REOBQOTUMICQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2/c1-2-11-31(12-3-1)32-13-9-17-37(28-32)45-25-26-47-46(48-45)38-18-10-16-35(29-38)33-14-8-15-34(27-33)36-23-24-43-41-21-5-4-19-39(41)40-20-6-7-22-42(40)44(43)30-36/h1-30H.

What are the key properties of 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine?

4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine has a molecular weight of 610.76 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine is sourced from PubChem (CID 137389682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).