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

C54H35N12+ — CID 59866430

IUPAC3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine
SMILESc1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)c(-c4[nH]c5cccnc5[n+]4-c4ccccc4)cc3-c3nc4cccnc4n3-c3ccccc3)nc3cccnc32)cc1
InChIInChI=1S/C54H34N12/c1-5-17-35(18-6-1)63-47(59-43-25-13-29-55-51(43)63)39-33-41(49-61-45-27-15-31-57-53(45)65(49)37-21-9-3-10-22-37)42(50-62-46-28-16-32-58-54(46)66(50)38-23-11-4-12-24-38)34-40(39)48-60-44-26-14-30-56-52(44)64(48)36-19-7-2-8-20-36/h1-34H/p+1
InChIKeyAOBAODXEXNCQDR-UHFFFAOYSA-O
MW851.96 g/mol
LogP10.71
Rot. Bonds8

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

3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine (PubChem CID 59866430) has the molecular formula C54H35N12+ and a molecular weight of 851.96 g/mol. Its IUPAC name is 3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine
PubChem CID59866430
Molecular FormulaC54H35N12+
Molecular Weight851.96 g/mol
Exact Mass851.31
IUPAC Name3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine
SMILESc1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)c(-c4[nH]c5cccnc5[n+]4-c4ccccc4)cc3-c3nc4cccnc4n3-c3ccccc3)nc3cccnc32)cc1
InChIInChI=1S/C54H34N12/c1-5-17-35(18-6-1)63-47(59-43-25-13-29-55-51(43)63)39-33-41(49-61-45-27-15-31-57-53(45)65(49)37-21-9-3-10-22-37)42(50-62-46-28-16-32-58-54(46)66(50)38-23-11-4-12-24-38)34-40(39)48-60-44-26-14-30-56-52(44)64(48)36-19-7-2-8-20-36/h1-34H/p+1
InChIKeyAOBAODXEXNCQDR-UHFFFAOYSA-O
XLogP10.71
TPSA124.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.96
LogP ≤ 510.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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2-[2,5-bis[3-(4-phenylphenyl)imidazo[4,5-b]pyridin-2-yl]-4-[3-(4-phenylphenyl)imidazo[4,5-c]pyridin-2-yl]phenyl]-3-(4-phenylphenyl)imidazo[4,5-b]pyridine
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CID 58803464
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
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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine?
The IUPAC name of 3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine (CID 59866430) is 3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine is c1ccc(-n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)c(-c4[nH]c5cccnc5[n+]4-c4ccccc4)cc3-c3nc4cccnc4n3-c3ccccc3)nc3cccnc32)cc1.
What is the InChIKey of 3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine?
The InChIKey is AOBAODXEXNCQDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H34N12/c1-5-17-35(18-6-1)63-47(59-43-25-13-29-55-51(43)63)39-33-41(49-61-45-27-15-31-57-53(45)65(49)37-21-9-3-10-22-37)42(50-62-46-28-16-32-58-54(46)66(50)38-23-11-4-12-24-38)34-40(39)48-60-44-26-14-30-56-52(44)64(48)36-19-7-2-8-20-36/h1-34H/p+1.
What are the key properties of 3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine?
3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine has a molecular weight of 851.96 g/mol, XLogP of 10.71, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-[2-(3-phenyl-1H-imidazo[4,5-b]pyridin-3-ium-2-yl)-4,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 59866430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).