2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

C34H21F5IrN3O3- — CID 58937600

IUPAC2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESFc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir]
InChIInChI=1S/C20H11F2N2.C14H10F3NO3.Ir/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-7,9-12H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyDARGXCKGSSQIBH-UHFFFAOYSA-N
MW806.77 g/mol
LogP7.65
Rot. Bonds5

About 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid (PubChem CID 58937600) has the molecular formula C34H21F5IrN3O3- and a molecular weight of 806.77 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
PubChem CID58937600
Molecular FormulaC34H21F5IrN3O3-
Molecular Weight806.77 g/mol
Exact Mass807.11
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid
SMILESFc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir]
InChIInChI=1S/C20H11F2N2.C14H10F3NO3.Ir/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-7,9-12H;1-7H,8H2,(H,20,21);/q-1;;
InChIKeyDARGXCKGSSQIBH-UHFFFAOYSA-N
XLogP7.65
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.77
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid with MolForge

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Related Compounds

Iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid;2-phenyl-3-phenylquinoxaline
CID 58937595
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
(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid
CID 59926035

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 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) is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is Fc1c[c-]c(-c2nc3ccccc3nc2-c2ccc(F)cc2)cc1.O=C(O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
The InChIKey is DARGXCKGSSQIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F2N2.C14H10F3NO3.Ir/c21-15-9-5-13(6-10-15)19-20(14-7-11-16(22)12-8-14)24-18-4-2-1-3-17(18)23-19;15-14(16,17)10-4-1-3-9(7-10)8-18-6-2-5-11(12(18)19)13(20)21;/h1-7,9-12H;1-7H,8H2,(H,20,21);/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid?
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid has a molecular weight of 806.77 g/mol, XLogP of 7.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 58937600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).