3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline

C46H34N2 — CID 58028892

About 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline

3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline (PubChem CID 58028892) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline.

Molecular Properties

• Compound Name: 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
• PubChem CID: 58028892
• Molecular Formula: C46H34N2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.27
• IUPAC Name: 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline
• SMILES: CC(C)(C)c1cc2ccc3c(-c4ccc(-c5cnc6ccccc6c5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c4ccc(c1)c2c34
• InChI: InChI=1S/C46H34N2/c1-46(2,3)37-25-34-19-21-38-40(30-13-11-29(12-14-30)36-24-33-8-4-5-9-43(33)48-28-36)27-41(39-22-20-35(26-37)44(34)45(38)39)31-15-17-32(18-16-31)42-10-6-7-23-47-42/h4-28H,1-3H3
• InChIKey: DNCDPGNDLJYIMM-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline?

The IUPAC name of 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline (CID 58028892) is 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline.

What is the SMILES notation for 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline?

The canonical SMILES for 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline is CC(C)(C)c1cc2ccc3c(-c4ccc(-c5cnc6ccccc6c5)cc4)cc(-c4ccc(-c5ccccn5)cc4)c4ccc(c1)c2c34.

What is the InChIKey of 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline?

The InChIKey is DNCDPGNDLJYIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N2/c1-46(2,3)37-25-34-19-21-38-40(30-13-11-29(12-14-30)36-24-33-8-4-5-9-43(33)48-28-36)27-41(39-22-20-35(26-37)44(34)45(38)39)31-15-17-32(18-16-31)42-10-6-7-23-47-42/h4-28H,1-3H3.

What are the key properties of 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline?

3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline has a molecular weight of 614.79 g/mol, XLogP of 12.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-tert-butyl-3-(4-pyridin-2-ylphenyl)pyren-1-yl]phenyl]quinoline is sourced from PubChem (CID 58028892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).