2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

C51H33N3 — CID 121477588

About 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine

2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 121477588) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 121477588
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1cncc(-c2ccc(-c3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)cc2)c1
• InChI: InChI=1S/C51H33N3/c1-3-16-43-35(10-1)12-8-20-44(43)39-13-7-14-41(30-39)51-53-49(37-25-21-34(22-26-37)42-15-9-29-52-33-42)32-50(54-51)38-27-23-36(24-28-38)48-31-40-11-2-4-17-45(40)46-18-5-6-19-47(46)48/h1-33H
• InChIKey: MLTDJZYTQQUPPO-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	13.33
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-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine (CID 121477588) is 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is c1cncc(-c2ccc(-c3cc(-c4ccc(-c5cc6ccccc6c6ccccc56)cc4)nc(-c4cccc(-c5cccc6ccccc56)c4)n3)cc2)c1.

What is the InChIKey of 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is MLTDJZYTQQUPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-3-16-43-35(10-1)12-8-20-44(43)39-13-7-14-41(30-39)51-53-49(37-25-21-34(22-26-37)42-15-9-29-52-33-42)32-50(54-51)38-27-23-36(24-28-38)48-31-40-11-2-4-17-45(40)46-18-5-6-19-47(46)48/h1-33H.

What are the key properties of 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine?

2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 687.85 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 121477588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).