4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline

C47H29N3 — CID 130264070

About 4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline

4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline (PubChem CID 130264070) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
• PubChem CID: 130264070
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccnc5ccccc45)cc3)nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)n2)cc1
• InChI: InChI=1S/C47H29N3/c1-2-7-32(8-3-1)43-29-44(33-17-13-31(14-18-33)39-27-28-48-42-12-5-4-11-40(39)42)50-47(49-43)37-21-15-30(16-22-37)38-25-23-36-20-19-34-9-6-10-35-24-26-41(38)46(36)45(34)35/h1-29H
• InChIKey: SZLFXOYMTXCHOL-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline?

The IUPAC name of 4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline (CID 130264070) is 4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline.

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

The canonical SMILES for 4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccnc5ccccc45)cc3)nc(-c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3)n2)cc1.

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

The InChIKey is SZLFXOYMTXCHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-2-7-32(8-3-1)43-29-44(33-17-13-31(14-18-33)39-27-28-48-42-12-5-4-11-40(39)42)50-47(49-43)37-21-15-30(16-22-37)38-25-23-36-20-19-34-9-6-10-35-24-26-41(38)46(36)45(34)35/h1-29H.

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

4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline has a molecular weight of 635.77 g/mol, XLogP of 12.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-phenyl-2-(4-pyren-1-ylphenyl)pyrimidin-4-yl]phenyl]quinoline is sourced from PubChem (CID 130264070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).