4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine

C55H35N3 — CID 121477553

About 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine

4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine (PubChem CID 121477553) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
• PubChem CID: 121477553
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
• SMILES: c1cncc(-c2cccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)n3)c2)c1
• InChI: InChI=1S/C55H35N3/c1-2-15-45-37(10-1)11-8-20-46(45)38-23-25-39(26-24-38)53-34-54(43-13-7-12-41(32-43)44-14-9-31-56-35-44)58-55(57-53)40-27-21-36(22-28-40)42-29-30-51-49-18-4-3-16-47(49)48-17-5-6-19-50(48)52(51)33-42/h1-35H
• InChIKey: YDRRQHZBWWZPNQ-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	14.49
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-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine?

The IUPAC name of 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine (CID 121477553) is 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine.

What is the SMILES notation for 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine?

The canonical SMILES for 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine is c1cncc(-c2cccc(-c3cc(-c4ccc(-c5cccc6ccccc56)cc4)nc(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)n3)c2)c1.

What is the InChIKey of 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine?

The InChIKey is YDRRQHZBWWZPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-2-15-45-37(10-1)11-8-20-46(45)38-23-25-39(26-24-38)53-34-54(43-13-7-12-41(32-43)44-14-9-31-56-35-44)58-55(57-53)40-27-21-36(22-28-40)42-29-30-51-49-18-4-3-16-47(49)48-17-5-6-19-50(48)52(51)33-42/h1-35H.

What are the key properties of 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine?

4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-naphthalen-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine is sourced from PubChem (CID 121477553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).