2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline

C43H25N7 — CID 164780627

About 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline

2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 164780627) has the molecular formula C43H25N7 and a molecular weight of 639.72 g/mol. Its IUPAC name is 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 164780627
• Molecular Formula: C43H25N7
• Molecular Weight: 639.72 g/mol
• Exact Mass: 639.22
• IUPAC Name: 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5cc(-c6ccc7ccc(-c8ncncn8)nc7c6)ccc5n4)c4ccccc34)nc12
• InChI: InChI=1S/C43H25N7/c1-2-6-33-32(5-1)34(15-16-35(33)38-18-12-28-9-8-27-4-3-21-45-41(27)42(28)50-38)37-19-14-31-22-29(13-17-36(31)48-37)30-10-7-26-11-20-39(49-40(26)23-30)43-46-24-44-25-47-43/h1-25H
• InChIKey: JNQJFWHFRKSZCK-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 164780627) is 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5cc(-c6ccc7ccc(-c8ncncn8)nc7c6)ccc5n4)c4ccccc34)nc12.

What is the InChIKey of 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline?

The InChIKey is JNQJFWHFRKSZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N7/c1-2-6-33-32(5-1)34(15-16-35(33)38-18-12-28-9-8-27-4-3-21-45-41(27)42(28)50-38)37-19-14-31-22-29(13-17-36(31)48-37)30-10-7-26-11-20-39(49-40(26)23-30)43-46-24-44-25-47-43/h1-25H.

What are the key properties of 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline?

2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 639.72 g/mol, XLogP of 9.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-(1,3,5-triazin-2-yl)quinolin-7-yl]quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 164780627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).