iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine

C18H12F3IrN2O4S- — CID 23568201

IUPACiridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine
SMILESO=C(O)c1ccccn1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)C(F)(F)F.[Ir]
InChIInChI=1S/C12H7F3NO2S.C6H5NO2.Ir/c13-12(14,15)19(17,18)10-6-4-9(5-7-10)11-3-1-2-8-16-11;8-6(9)5-3-1-2-4-7-5;/h1-4,6-8H;1-4H,(H,8,9);/q-1;;
InChIKeyJSWLWBANMRILCZ-UHFFFAOYSA-N
MW601.58 g/mol
LogP3.62
Rot. Bonds3

About iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine

iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine (PubChem CID 23568201) has the molecular formula C18H12F3IrN2O4S- and a molecular weight of 601.58 g/mol. Its IUPAC name is iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nameiridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine
PubChem CID23568201
Molecular FormulaC18H12F3IrN2O4S-
Molecular Weight601.58 g/mol
Exact Mass602.01
IUPAC Nameiridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine
SMILESO=C(O)c1ccccn1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)C(F)(F)F.[Ir]
InChIInChI=1S/C12H7F3NO2S.C6H5NO2.Ir/c13-12(14,15)19(17,18)10-6-4-9(5-7-10)11-3-1-2-8-16-11;8-6(9)5-3-1-2-4-7-5;/h1-4,6-8H;1-4H,(H,8,9);/q-1;;
InChIKeyJSWLWBANMRILCZ-UHFFFAOYSA-N
XLogP3.62
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.58
LogP ≤ 53.62
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

Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
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
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57527662
bis((Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one);iridium;pyridine-2-carboxylic acid
CID 57535385
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;2-phenyl-4,6-bis(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 57623718
iridium;2-(1-phenyl-3H-pyrrol-3-id-2-yl)-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 57873059
N,N-dimethyl-2-[3-(trifluoromethyl)benzene-6-id-1-yl]pyridin-4-amine;platinum;pyridine-2-carboxylic acid
CID 57873139
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;platinum;pyridine-2-carboxylic acid
CID 57873172

Frequently Asked Questions

What is the IUPAC name of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine (CID 23568201) is iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine is O=C(O)c1ccccn1.O=S(=O)(c1c[c-]c(-c2ccccn2)cc1)C(F)(F)F.[Ir].
What is the InChIKey of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine?
The InChIKey is JSWLWBANMRILCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3NO2S.C6H5NO2.Ir/c13-12(14,15)19(17,18)10-6-4-9(5-7-10)11-3-1-2-8-16-11;8-6(9)5-3-1-2-4-7-5;/h1-4,6-8H;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine?
iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine has a molecular weight of 601.58 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethylsulfonyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 23568201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).