3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline

C50H32N4 — CID 118314117

About 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline

3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline (PubChem CID 118314117) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline.

Molecular Properties

• Compound Name: 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline
• PubChem CID: 118314117
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline
• SMILES: c1ccc(-c2c3ccccc3c(-c3cccc(-c4cc(-c5cnc6ccccc6c5)nc(-c5ccccc5-c5ccccn5)n4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C50H32N4/c1-2-15-33(16-3-1)48-39-21-6-8-23-41(39)49(42-24-9-7-22-40(42)48)36-19-14-18-35(29-36)46-31-47(37-30-34-17-4-11-26-44(34)52-32-37)54-50(53-46)43-25-10-5-20-38(43)45-27-12-13-28-51-45/h1-32H
• InChIKey: VFLGIYKXAKFALC-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline?

The IUPAC name of 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline (CID 118314117) is 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline.

What is the SMILES notation for 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline?

The canonical SMILES for 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline is c1ccc(-c2c3ccccc3c(-c3cccc(-c4cc(-c5cnc6ccccc6c5)nc(-c5ccccc5-c5ccccn5)n4)c3)c3ccccc23)cc1.

What is the InChIKey of 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline?

The InChIKey is VFLGIYKXAKFALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c1-2-15-33(16-3-1)48-39-21-6-8-23-41(39)49(42-24-9-7-22-40(42)48)36-19-14-18-35(29-36)46-31-47(37-30-34-17-4-11-26-44(34)52-32-37)54-50(53-46)43-25-10-5-20-38(43)45-27-12-13-28-51-45/h1-32H.

What are the key properties of 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline?

3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline has a molecular weight of 688.83 g/mol, XLogP of 12.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(2-pyridin-2-ylphenyl)pyrimidin-4-yl]quinoline is sourced from PubChem (CID 118314117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).