2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine

C48H30N4 — CID 118314046

About 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine

2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 118314046) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
• PubChem CID: 118314046
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7cccnc7)cc(-c7cccc(-c8cccnc8)c7)n6)c5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C48H30N4/c1-2-8-31(9-3-1)40-20-16-32-19-23-43-41(21-17-33-18-22-42(40)46(32)47(33)43)35-11-5-13-37(27-35)48-51-44(28-45(52-48)39-15-7-25-50-30-39)36-12-4-10-34(26-36)38-14-6-24-49-29-38/h1-30H
• InChIKey: JHPJURPSOZWBAI-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine?

The IUPAC name of 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 118314046) is 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine.

What is the SMILES notation for 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine?

The canonical SMILES for 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7cccnc7)cc(-c7cccc(-c8cccnc8)c7)n6)c5)ccc5ccc2c3c54)cc1.

What is the InChIKey of 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine?

The InChIKey is JHPJURPSOZWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-2-8-31(9-3-1)40-20-16-32-19-23-43-41(21-17-33-18-22-42(40)46(32)47(33)43)35-11-5-13-37(27-35)48-51-44(28-45(52-48)39-15-7-25-50-30-39)36-12-4-10-34(26-36)38-14-6-24-49-29-38/h1-30H.

What are the key properties of 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine?

2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 662.80 g/mol, XLogP of 12.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 118314046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).