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

C49H29N5 — CID 129208813

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

2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 129208813) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
• PubChem CID: 129208813
• Molecular Formula: C49H29N5
• Molecular Weight: 687.81 g/mol
• Exact Mass: 687.24
• IUPAC Name: 2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
• SMILES: c1ccc2ncc(-c3ccc4cc(-c5ccc6nc(-c7ccc(-c8ccc9ccc%10cccnc%10c9n8)c8ccccc78)ccc6c5)ccc4n3)cc2c1
• InChI: InChI=1S/C49H29N5/c1-4-10-42-34(6-1)28-37(29-51-42)45-22-16-35-26-32(14-20-43(35)52-45)33-15-21-44-36(27-33)17-24-46(53-44)40-18-19-41(39-9-3-2-8-38(39)40)47-23-13-31-12-11-30-7-5-25-50-48(30)49(31)54-47/h1-29H
• InChIKey: KWESAEOHXYFXNN-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-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline (CID 129208813) is 2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc2ncc(-c3ccc4cc(-c5ccc6nc(-c7ccc(-c8ccc9ccc%10cccnc%10c9n8)c8ccccc78)ccc6c5)ccc4n3)cc2c1.

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

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

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

2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-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-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 129208813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).