iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline

C34H23F3IrN3O3- — CID 58937595

IUPACiridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C20H13N2.C14H10F3NO3.Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-11,13-14H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyHICCQMACCFBLFY-UHFFFAOYSA-N
MW770.79 g/mol
LogP7.38
Rot. Bonds5

About iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline

iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline (PubChem CID 58937595) has the molecular formula C34H23F3IrN3O3- and a molecular weight of 770.79 g/mol. Its IUPAC name is iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline.

Molecular Properties

Compound Nameiridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline
PubChem CID58937595
Molecular FormulaC34H23F3IrN3O3-
Molecular Weight770.79 g/mol
Exact Mass771.13
IUPAC Nameiridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline
SMILESO=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C20H13N2.C14H10F3NO3.Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-11,13-14H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyHICCQMACCFBLFY-UHFFFAOYSA-N
XLogP7.38
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.79
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenylquinoline
CID 58937596
iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58937597
Iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;1-phenylisoquinoline
CID 58937598
2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
CID 58937600
2-(4-Fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;tris(iridium);tris(2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid);1-phenylisoquinoline;2-phenyl-3-phenylquinoxaline
CID 160859376

Frequently Asked Questions

What is the IUPAC name of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline?
The IUPAC name of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline (CID 58937595) is iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline.
What is the SMILES notation for iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline?
The canonical SMILES for iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline is O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].[c-]1ccccc1-c1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline?
The InChIKey is HICCQMACCFBLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N2.C14H10F3NO3.Ir/c1-3-9-15(10-4-1)19-20(16-11-5-2-6-12-16)22-18-14-8-7-13-17(18)21-19;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-11,13-14H;1-7H,8H2,(H,20,21);/q-1;;.
What are the key properties of iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline?
iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline has a molecular weight of 770.79 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline is sourced from PubChem (CID 58937595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).