2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline

C43H27N5 — CID 139446131

About 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline

2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline (PubChem CID 139446131) has the molecular formula C43H27N5 and a molecular weight of 613.72 g/mol. Its IUPAC name is 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline
• PubChem CID: 139446131
• Molecular Formula: C43H27N5
• Molecular Weight: 613.72 g/mol
• Exact Mass: 613.23
• IUPAC Name: 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc5ccc6c(-c7ccccn7)c7ccccc7nc6c5n4)cc3)cc(-c3ccccn3)c2)nc1
• InChI: InChI=1S/C43H27N5/c1-2-12-39-34(9-1)41(40-13-5-8-24-46-40)35-20-18-30-19-21-38(47-42(30)43(35)48-39)29-16-14-28(15-17-29)31-25-32(36-10-3-6-22-44-36)27-33(26-31)37-11-4-7-23-45-37/h1-27H
• InChIKey: BGJKPLARYWHSJE-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.72
LogP ≤ 5	10.46
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 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline?

The IUPAC name of 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline (CID 139446131) is 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline.

What is the SMILES notation for 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline?

The canonical SMILES for 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline is c1ccc(-c2cc(-c3ccc(-c4ccc5ccc6c(-c7ccccn7)c7ccccc7nc6c5n4)cc3)cc(-c3ccccn3)c2)nc1.

What is the InChIKey of 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline?

The InChIKey is BGJKPLARYWHSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N5/c1-2-12-39-34(9-1)41(40-13-5-8-24-46-40)35-20-18-30-19-21-38(47-42(30)43(35)48-39)29-16-14-28(15-17-29)31-25-32(36-10-3-6-22-44-36)27-33(26-31)37-11-4-7-23-45-37/h1-27H.

What are the key properties of 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline?

2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline has a molecular weight of 613.72 g/mol, XLogP of 10.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-dipyridin-2-ylphenyl)phenyl]-7-pyridin-2-ylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139446131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).