2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine

C56H36N2 — CID 155141013

About 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine

2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine (PubChem CID 155141013) has the molecular formula C56H36N2 and a molecular weight of 736.92 g/mol. Its IUPAC name is 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine
• PubChem CID: 155141013
• Molecular Formula: C56H36N2
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.29
• IUPAC Name: 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine
• SMILES: c1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5ccccc45)c3)nc(-c3cc4ccccc4c4ccccc34)c2-c2ccccc2)cc1
• InChI: InChI=1S/C56H36N2/c1-3-18-39(19-4-1)53-54(40-20-5-2-6-21-40)57-56(58-55(53)52-36-43-23-10-12-26-48(43)50-27-13-14-28-51(50)52)46-34-44(42-31-30-37-16-7-8-22-41(37)32-42)33-45(35-46)49-29-15-24-38-17-9-11-25-47(38)49/h1-36H
• InChIKey: LAEIBENAYUILKZ-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.92
LogP ≤ 5	15.09
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-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine?

The IUPAC name of 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine (CID 155141013) is 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine.

What is the SMILES notation for 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine?

The canonical SMILES for 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4ccc5ccccc5c4)cc(-c4cccc5ccccc45)c3)nc(-c3cc4ccccc4c4ccccc34)c2-c2ccccc2)cc1.

What is the InChIKey of 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine?

The InChIKey is LAEIBENAYUILKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2/c1-3-18-39(19-4-1)53-54(40-20-5-2-6-21-40)57-56(58-55(53)52-36-43-23-10-12-26-48(43)50-27-13-14-28-51(50)52)46-34-44(42-31-30-37-16-7-8-22-41(37)32-42)33-45(35-46)49-29-15-24-38-17-9-11-25-47(38)49/h1-36H.

What are the key properties of 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine?

2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine has a molecular weight of 736.92 g/mol, XLogP of 15.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-naphthalen-1-yl-5-naphthalen-2-ylphenyl)-4-phenanthren-9-yl-5,6-diphenylpyrimidine is sourced from PubChem (CID 155141013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).