2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine

C56H36N2 — CID 176632391

About 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine

2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine (PubChem CID 176632391) has the molecular formula C56H36N2 and a molecular weight of 736.92 g/mol. Its IUPAC name is 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine
• PubChem CID: 176632391
• Molecular Formula: C56H36N2
• Molecular Weight: 736.92 g/mol
• Exact Mass: 736.29
• IUPAC Name: 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)ccc4c3)cc(-c3c(-c4ccccc4)ccc4ccccc34)n2)cc1
• InChI: InChI=1S/C56H36N2/c1-4-16-37(17-5-1)46-33-32-38-18-10-11-23-45(38)55(46)52-36-51(57-56(58-52)40-21-8-3-9-22-40)43-30-28-42-35-44(31-29-41(42)34-43)54-49-26-14-12-24-47(49)53(39-19-6-2-7-20-39)48-25-13-15-27-50(48)54/h1-36H
• InChIKey: OXXUDQHLZRZWMW-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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine?

The IUPAC name of 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine (CID 176632391) is 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine.

What is the SMILES notation for 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine?

The canonical SMILES for 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine is c1ccc(-c2nc(-c3ccc4cc(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)ccc4c3)cc(-c3c(-c4ccccc4)ccc4ccccc34)n2)cc1.

What is the InChIKey of 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine?

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

What are the key properties of 2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine?

2-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine 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-phenyl-4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-6-(2-phenylnaphthalen-1-yl)pyrimidine is sourced from PubChem (CID 176632391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).