2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline

C47H30N4 — CID 155159026

About 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline

2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 155159026) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 155159026
• Molecular Formula: C47H30N4
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.25
• IUPAC Name: 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6c(-c7ccccc7)n7ncc(-c8ccccc8)c7c7ccccc67)c5)nc4c3n2)cc1
• InChI: InChI=1S/C47H30N4/c1-4-13-31(14-5-1)40-30-48-51-46(35-17-8-3-9-18-35)43(38-21-10-11-22-39(38)47(40)51)37-20-12-19-36(29-37)42-28-26-34-24-23-33-25-27-41(32-15-6-2-7-16-32)49-44(33)45(34)50-42/h1-30H
• InChIKey: NWHAVTMUIZKJLG-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline (CID 155159026) is 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5cccc(-c6c(-c7ccccc7)n7ncc(-c8ccccc8)c7c7ccccc67)c5)nc4c3n2)cc1.

What is the InChIKey of 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline?

The InChIKey is NWHAVTMUIZKJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-4-13-31(14-5-1)40-30-48-51-46(35-17-8-3-9-18-35)43(38-21-10-11-22-39(38)47(40)51)37-20-12-19-36(29-37)42-28-26-34-24-23-33-25-27-41(32-15-6-2-7-16-32)49-44(33)45(34)50-42/h1-30H.

What are the key properties of 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline?

2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 650.79 g/mol, XLogP of 11.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,5-diphenylpyrazolo[5,1-a]isoquinolin-6-yl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 155159026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).