2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline

C41H25N5 — CID 134167446

About 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline

2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 134167446) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 134167446
• Molecular Formula: C41H25N5
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline
• SMILES: c1cc(-c2cncc(-c3cnc4ccccc4c3)n2)cc(-c2ccc3ccc4ccc(-c5ccc6ccccc6c5)nc4c3n2)c1
• InChI: InChI=1S/C41H25N5/c1-2-7-29-20-33(15-12-26(29)6-1)37-19-17-28-14-13-27-16-18-36(45-40(27)41(28)46-37)31-9-5-10-32(21-31)38-24-42-25-39(44-38)34-22-30-8-3-4-11-35(30)43-23-34/h1-25H
• InChIKey: ZVLDAZUIKYEXQQ-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.69
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline (CID 134167446) is 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline is c1cc(-c2cncc(-c3cnc4ccccc4c3)n2)cc(-c2ccc3ccc4ccc(-c5ccc6ccccc6c5)nc4c3n2)c1.

What is the InChIKey of 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline?

The InChIKey is ZVLDAZUIKYEXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5/c1-2-7-29-20-33(15-12-26(29)6-1)37-19-17-28-14-13-27-16-18-36(45-40(27)41(28)46-37)31-9-5-10-32(21-31)38-24-42-25-39(44-38)34-22-30-8-3-4-11-35(30)43-23-34/h1-25H.

What are the key properties of 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline?

2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 587.69 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-9-[3-(6-quinolin-3-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134167446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).