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

C49H29N5 — CID 164780760

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

2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (PubChem CID 164780760) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• PubChem CID: 164780760
• Molecular Formula: C49H29N5
• Molecular Weight: 687.81 g/mol
• Exact Mass: 687.24
• IUPAC Name: 2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc4cc(-c5ccc6ccc(-c7ccc8ccc(-c9ccnc%10ccccc9%10)nc8c7)cc6n5)ccc4c3)nc12
• InChI: InChI=1S/C49H29N5/c1-2-6-44-40(5-1)41(23-25-50-44)45-22-18-31-8-12-37(29-47(31)53-45)36-11-7-30-17-20-42(52-46(30)28-36)38-15-13-35-27-39(16-14-34(35)26-38)43-21-19-33-10-9-32-4-3-24-51-48(32)49(33)54-43/h1-29H
• InChIKey: FXKCTYWYCNVZTG-UHFFFAOYSA-N
• XLogP: 12.25
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.81
LogP ≤ 5	12.25
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-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline?

The IUPAC name of 2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline (CID 164780760) is 2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc4cc(-c5ccc6ccc(-c7ccc8ccc(-c9ccnc%10ccccc9%10)nc8c7)cc6n5)ccc4c3)nc12.

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

The InChIKey is FXKCTYWYCNVZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c1-2-6-44-40(5-1)41(23-25-50-44)45-22-18-31-8-12-37(29-47(31)53-45)36-11-7-30-17-20-42(52-46(30)28-36)38-15-13-35-27-39(16-14-34(35)26-38)43-21-19-33-10-9-32-4-3-24-51-48(32)49(33)54-43/h1-29H.

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

2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline has a molecular weight of 687.81 g/mol, XLogP of 12.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[7-(2-quinolin-4-ylquinolin-7-yl)quinolin-2-yl]naphthalen-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 164780760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).