7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline

C41H25N5 — CID 134559467

About 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline

7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline (PubChem CID 134559467) has the molecular formula C41H25N5 and a molecular weight of 587.69 g/mol. Its IUPAC name is 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 134559467
• Molecular Formula: C41H25N5
• Molecular Weight: 587.69 g/mol
• Exact Mass: 587.21
• IUPAC Name: 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccccn3)cc(-c3ccc(-c4c5ccccc5nc5c4ccc4cccnc45)c4ncccc34)c2)nc1
• InChI: InChI=1S/C41H25N5/c1-2-14-37-32(10-1)38(34-16-15-26-9-7-21-44-39(26)41(34)46-37)33-18-17-30(31-11-8-22-45-40(31)33)27-23-28(35-12-3-5-19-42-35)25-29(24-27)36-13-4-6-20-43-36/h1-25H
• InChIKey: JIFLSOTULTUDOI-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline (CID 134559467) is 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline is c1ccc(-c2cc(-c3ccccn3)cc(-c3ccc(-c4c5ccccc5nc5c4ccc4cccnc45)c4ncccc34)c2)nc1.

What is the InChIKey of 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline?

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

What are the key properties of 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline?

7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][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 7-[5-(3,5-dipyridin-2-ylphenyl)quinolin-8-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).