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

C60H40N9+ — CID 140857928

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

3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine (PubChem CID 140857928) has the molecular formula C60H40N9+ and a molecular weight of 887.04 g/mol. Its IUPAC name is 3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine.

Molecular Properties

• Compound Name: 3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine
• PubChem CID: 140857928
• Molecular Formula: C60H40N9+
• Molecular Weight: 887.04 g/mol
• Exact Mass: 886.34
• IUPAC Name: 3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine
• SMILES: c1ccc(-c2cccc(-n3c(-c4cc(-c5nc6cccnc6n5-c5cccc(-c6ccccc6)c5)cc(-c5[nH]c6cccnc6[n+]5-c5cccc(-c6ccccc6)c5)c4)nc4cccnc43)c2)cc1
• InChI: InChI=1S/C60H39N9/c1-4-16-40(17-5-1)43-22-10-25-49(37-43)67-55(64-52-28-13-31-61-58(52)67)46-34-47(56-65-53-29-14-32-62-59(53)68(56)50-26-11-23-44(38-50)41-18-6-2-7-19-41)36-48(35-46)57-66-54-30-15-33-63-60(54)69(57)51-27-12-24-45(39-51)42-20-8-3-9-21-42/h1-39H/p+1
• InChIKey: MUCLSQYBGPLLIK-UHFFFAOYSA-O
• XLogP: 13.31
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.04
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine (CID 140857928) is 3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine.

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

The canonical SMILES for 3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine is c1ccc(-c2cccc(-n3c(-c4cc(-c5nc6cccnc6n5-c5cccc(-c6ccccc6)c5)cc(-c5[nH]c6cccnc6[n+]5-c5cccc(-c6ccccc6)c5)c4)nc4cccnc43)c2)cc1.

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

The InChIKey is MUCLSQYBGPLLIK-UHFFFAOYSA-O. The full InChI is InChI=1S/C60H39N9/c1-4-16-40(17-5-1)43-22-10-25-49(37-43)67-55(64-52-28-13-31-61-58(52)67)46-34-47(56-65-53-29-14-32-62-59(53)68(56)50-26-11-23-44(38-50)41-18-6-2-7-19-41)36-48(35-46)57-66-54-30-15-33-63-60(54)69(57)51-27-12-24-45(39-51)42-20-8-3-9-21-42/h1-39H/p+1.

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

3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine has a molecular weight of 887.04 g/mol, XLogP of 13.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-phenylphenyl)-2-[3-[3-(3-phenylphenyl)-1H-imidazo[4,5-b]pyridin-3-ium-2-yl]-5-[3-(3-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]phenyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 140857928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).