iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide

C41H28F3IrN7-4 — CID 140806339

IUPACiridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
SMILESCc1ccccc1N1[CH-]N(c2[c-]cccc2)c2ncc(C(F)(F)F)cc21.[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C21H14N4.C20H14F3N3.Ir/c1-3-9-16(10-4-1)24-15-25(17-11-5-2-6-12-17)21-20(24)22-18-13-7-8-14-19(18)23-21;1-14-7-5-6-10-17(14)26-13-25(16-8-3-2-4-9-16)19-18(26)11-15(12-24-19)20(21,22)23;/h1-11,13-15H;2-8,10-13H,1H3;/q2*-2;
InChIKeyHZKRWSXTVGAFPM-UHFFFAOYSA-N
MW867.94 g/mol
LogP10.45
Rot. Bonds4

About iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide

iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide (PubChem CID 140806339) has the molecular formula C41H28F3IrN7-4 and a molecular weight of 867.94 g/mol. Its IUPAC name is iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide.

Molecular Properties

Compound Nameiridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
PubChem CID140806339
Molecular FormulaC41H28F3IrN7-4
Molecular Weight867.94 g/mol
Exact Mass868.20
IUPAC Nameiridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
SMILESCc1ccccc1N1[CH-]N(c2[c-]cccc2)c2ncc(C(F)(F)F)cc21.[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21
InChIInChI=1S/C21H14N4.C20H14F3N3.Ir/c1-3-9-16(10-4-1)24-15-25(17-11-5-2-6-12-17)21-20(24)22-18-13-7-8-14-19(18)23-21;1-14-7-5-6-10-17(14)26-13-25(16-8-3-2-4-9-16)19-18(26)11-15(12-24-19)20(21,22)23;/h1-11,13-15H;2-8,10-13H,1H3;/q2*-2;
InChIKeyHZKRWSXTVGAFPM-UHFFFAOYSA-N
XLogP10.45
TPSA51.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.94
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide with MolForge

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Related Compounds

4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]pyrrolo[1,2-a]quinoxaline
CID 19978047
CID 58163042
CID 58163042
CID 58163252
CID 58163252
[7-(6-fluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide
CID 90056518
[7-(6,7-difluoroquinoxalin-2-yl)-1-methyl-2-(2-methylphenyl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-ylidene]cyanamide
CID 90056520
CID 130329994
CID 130329994
CID 130330091
CID 130330091
2-Phenyl-1-[5-(2-phenylbenzimidazol-1-yl)-4-(trifluoromethyl)pyridin-2-yl]benzimidazole
CID 134169891
iridium;1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-[3-[2-(trifluoromethyl)phenyl]benzene-6-id-1-yl]-2H-imidazo[4,5-b]pyrazin-2-ide
CID 140724113
11-Methyl-12-[5-(11-methylindolo[2,3-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]-2-pyridinyl]indolo[2,3-a]carbazole
CID 146393955
12-[4-[3-Methyl-5-(trifluoromethyl)phenyl]-5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]-11-phenylindolo[2,3-a]carbazole
CID 146393956
CID 153428172
CID 153428172

Frequently Asked Questions

What is the IUPAC name of iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide?
The IUPAC name of iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide (CID 140806339) is iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide.
What is the SMILES notation for iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide?
The canonical SMILES for iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide is Cc1ccccc1N1[CH-]N(c2[c-]cccc2)c2ncc(C(F)(F)F)cc21.[Ir].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2nc3ccccc3nc21.
What is the InChIKey of iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide?
The InChIKey is HZKRWSXTVGAFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4.C20H14F3N3.Ir/c1-3-9-16(10-4-1)24-15-25(17-11-5-2-6-12-17)21-20(24)22-18-13-7-8-14-19(18)23-21;1-14-7-5-6-10-17(14)26-13-25(16-8-3-2-4-9-16)19-18(26)11-15(12-24-19)20(21,22)23;/h1-11,13-15H;2-8,10-13H,1H3;/q2*-2;.
What are the key properties of iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide?
iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide has a molecular weight of 867.94 g/mol, XLogP of 10.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-(2-methylphenyl)-3-phenyl-6-(trifluoromethyl)-2H-imidazo[4,5-b]pyridin-2-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide is sourced from PubChem (CID 140806339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).