2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine

C42H29N9 — CID 163874887

IUPAC2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine
SMILESC1=CCCC(n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)=C1
InChIInChI=1S/C42H29N9/c1-4-13-31(14-5-1)49-37(46-34-19-10-22-43-40(34)49)28-25-29(38-47-35-20-11-23-44-41(35)50(38)32-15-6-2-7-16-32)27-30(26-28)39-48-36-21-12-24-45-42(36)51(39)33-17-8-3-9-18-33/h1-8,10-17,19-27H,9,18H2
InChIKeyPOAFOTZOBIOULP-UHFFFAOYSA-N
MW659.76 g/mol
LogP9.09
Rot. Bonds6

About 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine

2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine (PubChem CID 163874887) has the molecular formula C42H29N9 and a molecular weight of 659.76 g/mol. Its IUPAC name is 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine
PubChem CID163874887
Molecular FormulaC42H29N9
Molecular Weight659.76 g/mol
Exact Mass659.25
IUPAC Name2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine
SMILESC1=CCCC(n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)=C1
InChIInChI=1S/C42H29N9/c1-4-13-31(14-5-1)49-37(46-34-19-10-22-43-40(34)49)28-25-29(38-47-35-20-11-23-44-41(35)50(38)32-15-6-2-7-16-32)27-30(26-28)39-48-36-21-12-24-45-42(36)51(39)33-17-8-3-9-18-33/h1-8,10-17,19-27H,9,18H2
InChIKeyPOAFOTZOBIOULP-UHFFFAOYSA-N
XLogP9.09
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3-fluoro-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine
CID 23391315
2-[3-bromo-5-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-phenylimidazo[4,5-b]pyridine
CID 23391310
3-phenyl-2-[2,4,5-tris(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]imidazo[4,5-b]pyridine
CID 20606867
2-naphthalen-2-yl-3-phenylimidazo[4,5-b]pyridine
CID 23527790
3-phenyl-2-[4-[10-[4-(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]anthracen-9-yl]phenyl]imidazo[4,5-b]pyridine
CID 23391355
10-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-9H-acridine
CID 134165982
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
3-phenyl-2-[2-phenyl-6-(3-phenylimidazo[4,5-b]pyridin-2-yl)pyrimidin-4-yl]imidazo[4,5-b]pyridine
CID 59336473
3-phenyl-2-[3-(3-phenylimidazo[4,5-b]pyridin-2-yl)-5-pyren-4-ylphenyl]imidazo[4,5-b]pyridine
CID 23391353
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
9,10,11,12-tetraphenyl-22-(3-phenylimidazo[4,5-b]pyridin-2-yl)-3,6,15,18-tetrazapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-1(20),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 58732005
2-(6-bromonaphthalen-2-yl)-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 129163447

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine?
The IUPAC name of 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine (CID 163874887) is 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine?
The canonical SMILES for 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine is C1=CCCC(n2c(-c3cc(-c4nc5cccnc5n4-c4ccccc4)cc(-c4nc5cccnc5n4-c4ccccc4)c3)nc3cccnc32)=C1.
What is the InChIKey of 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine?
The InChIKey is POAFOTZOBIOULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N9/c1-4-13-31(14-5-1)49-37(46-34-19-10-22-43-40(34)49)28-25-29(38-47-35-20-11-23-44-41(35)50(38)32-15-6-2-7-16-32)27-30(26-28)39-48-36-21-12-24-45-42(36)51(39)33-17-8-3-9-18-33/h1-8,10-17,19-27H,9,18H2.
What are the key properties of 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine?
2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine has a molecular weight of 659.76 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(3-phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3-cyclohexa-1,3-dien-1-ylimidazo[4,5-b]pyridine is sourced from PubChem (CID 163874887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).