3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine

C42H28N9+ — CID 59016975

About 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine

3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine (PubChem CID 59016975) has the molecular formula C42H28N9+ and a molecular weight of 658.75 g/mol. Its IUPAC name is 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine
• PubChem CID: 59016975
• Molecular Formula: C42H28N9+
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.25
• IUPAC Name: 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine
• SMILES: c1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-[n+]4cc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)cc1
• InChI: InChI=1S/C42H28N9/c1-4-14-32(15-5-1)49-39(46-36-20-11-23-44-41(36)49)30-25-31(40-47-37-21-12-24-45-42(37)50(40)33-16-6-2-7-17-33)27-35(26-30)48-28-29-13-10-22-43-38(29)51(48)34-18-8-3-9-19-34/h1-28H/q+1
• InChIKey: XCYANFDADUMLEC-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 83.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine?

The IUPAC name of 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine (CID 59016975) is 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine.

What is the SMILES notation for 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine?

The canonical SMILES for 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine is c1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-[n+]4cc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)cc1.

What is the InChIKey of 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine?

The InChIKey is XCYANFDADUMLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N9/c1-4-14-32(15-5-1)49-39(46-36-20-11-23-44-41(36)49)30-25-31(40-47-37-21-12-24-45-42(37)50(40)33-16-6-2-7-17-33)27-35(26-30)48-28-29-13-10-22-43-38(29)51(48)34-18-8-3-9-19-34/h1-28H/q+1.

What are the key properties of 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine?

3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine has a molecular weight of 658.75 g/mol, XLogP of 8.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-(1-phenylpyrazolo[5,4-b]pyridin-2-ium-2-yl)phenyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 59016975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).