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

C22H15F3IrN3O2- — CID 59464592

IUPACiridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid
SMILESCc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H10F3N2.C6H5NO2.Ir/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;8-6(9)5-3-1-2-4-7-5;/h2-6,8-9H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyXWEASKGFEFURTD-UHFFFAOYSA-N
MW602.59 g/mol
LogP5.20
Rot. Bonds2

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

iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid (PubChem CID 59464592) has the molecular formula C22H15F3IrN3O2- and a molecular weight of 602.59 g/mol. Its IUPAC name is iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid
PubChem CID59464592
Molecular FormulaC22H15F3IrN3O2-
Molecular Weight602.59 g/mol
Exact Mass603.08
IUPAC Nameiridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid
SMILESCc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H10F3N2.C6H5NO2.Ir/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;8-6(9)5-3-1-2-4-7-5;/h2-6,8-9H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyXWEASKGFEFURTD-UHFFFAOYSA-N
XLogP5.20
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.59
LogP ≤ 55.20
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
Pyrrolo[1,2-a]quinoxaline-4-carboxylic acid
CID 395794
Iridium;pyridine-2-carboxylic acid;pyridin-2-ylmethyl-(2,2,2-trifluoroacetyl)azanide
CID 23568186
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 23568192
Iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone
CID 23568194
Iridium;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)pyrrol-1-id-2-yl]pyridine
CID 23568214
4-(2,4-Difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridine-2-carboxylic acid
CID 25114770
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;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-4,5,6,7-tetrahydrobenzotriazole
CID 57609785

Frequently Asked Questions

What is the IUPAC name of iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid?
The IUPAC name of iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid (CID 59464592) is iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid is Cc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid?
The InChIKey is XWEASKGFEFURTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N2.C6H5NO2.Ir/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;8-6(9)5-3-1-2-4-7-5;/h2-6,8-9H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid?
iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid has a molecular weight of 602.59 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pyridine-2-carboxylic acid is sourced from PubChem (CID 59464592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).