5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

C45H27N5 — CID 164780665

About 5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 164780665) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 164780665
• Molecular Formula: C45H27N5
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: 5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc2nc(-c3ccc4ccc(-c5ccc6nc(-c7ccc(-c8cc9cccnc9c9ncccc89)cc7)ccc6c5)cc4n3)ccc2c1
• InChI: InChI=1S/C45H27N5/c1-2-8-38-29(5-1)15-21-41(49-38)42-22-16-31-13-14-33(27-43(31)50-42)32-17-19-40-34(25-32)18-20-39(48-40)30-11-9-28(10-12-30)37-26-35-6-3-23-46-44(35)45-36(37)7-4-24-47-45/h1-27H
• InChIKey: HFDKEPSSGMVMAS-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	11.10
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 5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 164780665) is 5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is c1ccc2nc(-c3ccc4ccc(-c5ccc6nc(-c7ccc(-c8cc9cccnc9c9ncccc89)cc7)ccc6c5)cc4n3)ccc2c1.

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

The InChIKey is HFDKEPSSGMVMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c1-2-8-38-29(5-1)15-21-41(49-38)42-22-16-31-13-14-33(27-43(31)50-42)32-17-19-40-34(25-32)18-20-39(48-40)30-11-9-28(10-12-30)37-26-35-6-3-23-46-44(35)45-36(37)7-4-24-47-45/h1-27H.

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

5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 637.75 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-(2-quinolin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164780665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).