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

C28H16F6IrN3O2- — CID 59227835

IUPACiridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
SMILESFC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C22H11F6N2.C6H5NO2.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;8-6(9)5-3-1-2-4-7-5;/h1-7,9-12H;1-4H,(H,8,9);/q-1;;
InChIKeyZLCPDCFMGBXIFB-UHFFFAOYSA-N
MW732.66 g/mol
LogP7.58
Rot. Bonds3

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

iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (PubChem CID 59227835) has the molecular formula C28H16F6IrN3O2- and a molecular weight of 732.66 g/mol. Its IUPAC name is iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

Molecular Properties

Compound Nameiridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
PubChem CID59227835
Molecular FormulaC28H16F6IrN3O2-
Molecular Weight732.66 g/mol
Exact Mass733.08
IUPAC Nameiridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
SMILESFC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C22H11F6N2.C6H5NO2.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;8-6(9)5-3-1-2-4-7-5;/h1-7,9-12H;1-4H,(H,8,9);/q-1;;
InChIKeyZLCPDCFMGBXIFB-UHFFFAOYSA-N
XLogP7.58
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.66
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorobenzyl)-1H-pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 21892212
1-[(2,3,4-Trifluorophenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylic acid
CID 44549387
1,10-Phenanthroline-2-carboxylic acid
CID 99561
4-(Quinoxalin-2-yl)benzoic acid
CID 685778
9-[(2,3,4,5,6-Pentafluorophenyl)methyl]pyrido[3,4-b]indole-3-carboxylic acid
CID 23112875
4-Phenyl-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]quinoline-2-carboxylic acid
CID 25057660
4-(2,4-Difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridine-2-carboxylic acid
CID 25114770
4-(2,4-Difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium-2-carboxylic acid
CID 25115010
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57527662
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;iridium;pyridine-2-carboxylic acid
CID 57543609
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydroquinoxaline
CID 57567877
Iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 57623718

Frequently Asked Questions

What is the IUPAC name of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The IUPAC name of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (CID 59227835) is iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.
What is the SMILES notation for iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The canonical SMILES for iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
The InChIKey is ZLCPDCFMGBXIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N2.C6H5NO2.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;8-6(9)5-3-1-2-4-7-5;/h1-7,9-12H;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?
iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline has a molecular weight of 732.66 g/mol, XLogP of 7.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is sourced from PubChem (CID 59227835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).