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

C52H32N4 — CID 118314083

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

3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline (PubChem CID 118314083) has the molecular formula C52H32N4 and a molecular weight of 712.86 g/mol. Its IUPAC name is 3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline.

Molecular Properties

• Compound Name: 3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline
• PubChem CID: 118314083
• Molecular Formula: C52H32N4
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.26
• IUPAC Name: 3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline
• SMILES: c1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7cnc8ccccc8c7)cc(-c7ccccc7-c7cccnc7)n6)c5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C52H32N4/c1-2-10-33(11-3-1)42-23-19-34-22-26-46-43(24-20-35-21-25-45(42)50(34)51(35)46)36-13-8-14-38(28-36)52-55-48(40-29-37-12-4-7-18-47(37)54-32-40)30-49(56-52)44-17-6-5-16-41(44)39-15-9-27-53-31-39/h1-32H
• InChIKey: XBJYIWPRNCBVBV-UHFFFAOYSA-N
• XLogP: 13.32
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	13.32
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 3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline?

The IUPAC name of 3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline (CID 118314083) is 3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline.

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

The canonical SMILES for 3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline is c1ccc(-c2ccc3ccc4c(-c5cccc(-c6nc(-c7cnc8ccccc8c7)cc(-c7ccccc7-c7cccnc7)n6)c5)ccc5ccc2c3c54)cc1.

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

The InChIKey is XBJYIWPRNCBVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4/c1-2-10-33(11-3-1)42-23-19-34-22-26-46-43(24-20-35-21-25-45(42)50(34)51(35)46)36-13-8-14-38(28-36)52-55-48(40-29-37-12-4-7-18-47(37)54-32-40)30-49(56-52)44-17-6-5-16-41(44)39-15-9-27-53-31-39/h1-32H.

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

3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline has a molecular weight of 712.86 g/mol, XLogP of 13.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidin-4-yl]quinoline is sourced from PubChem (CID 118314083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).