iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone

C19H12F3IrN2O3- — CID 23568194

IUPACiridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone
SMILESO=C(O)c1ccccn1.O=C(c1c[c-]c(-c2ccccn2)cc1)C(F)(F)F.[Ir]
InChIInChI=1S/C13H7F3NO.C6H5NO2.Ir/c14-13(15,16)12(18)10-6-4-9(5-7-10)11-3-1-2-8-17-11;8-6(9)5-3-1-2-4-7-5;/h1-4,6-8H;1-4H,(H,8,9);/q-1;;
InChIKeyFRHMTILOJHYPIW-UHFFFAOYSA-N
MW565.53 g/mol
LogP4.07
Rot. Bonds3

About iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone

iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone (PubChem CID 23568194) has the molecular formula C19H12F3IrN2O3- and a molecular weight of 565.53 g/mol. Its IUPAC name is iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone.

Molecular Properties

Compound Nameiridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone
PubChem CID23568194
Molecular FormulaC19H12F3IrN2O3-
Molecular Weight565.53 g/mol
Exact Mass566.04
IUPAC Nameiridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone
SMILESO=C(O)c1ccccn1.O=C(c1c[c-]c(-c2ccccn2)cc1)C(F)(F)F.[Ir]
InChIInChI=1S/C13H7F3NO.C6H5NO2.Ir/c14-13(15,16)12(18)10-6-4-9(5-7-10)11-3-1-2-8-17-11;8-6(9)5-3-1-2-4-7-5;/h1-4,6-8H;1-4H,(H,8,9);/q-1;;
InChIKeyFRHMTILOJHYPIW-UHFFFAOYSA-N
XLogP4.07
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 54.07
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

Chromium tripicolinate
CID 56840998
5-(trifluoromethyl)pyridine-2-carboxylic Acid
CID 10910349
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
[3,4'-Bipyridine]-2'-carboxylic acid
CID 46316068
5-(Difluoromethyl)pyridine-2-carboxylic acid
CID 23145481
(4,4'-Bipyridine)-2-carboxylic acid
CID 46316069
[3,3'-Bipyridine]-6-carboxylic acid
CID 46316070
Indolizine-5-carboxylic acid
CID 83679019
Calcium dipicolinate trihydrate
CID 129655055
Chromium-picolinate
CID 625469
(SP-4-1)-Bis(2-pyridinecarboxylato-|EN1,|EO2)copper
CID 24182871
5-(Trifluoromethyl)picolinic acid monohydrate
CID 168326839

Frequently Asked Questions

What is the IUPAC name of iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone?
The IUPAC name of iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone (CID 23568194) is iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone.
What is the SMILES notation for iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone?
The canonical SMILES for iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone is O=C(O)c1ccccn1.O=C(c1c[c-]c(-c2ccccn2)cc1)C(F)(F)F.[Ir].
What is the InChIKey of iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone?
The InChIKey is FRHMTILOJHYPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3NO.C6H5NO2.Ir/c14-13(15,16)12(18)10-6-4-9(5-7-10)11-3-1-2-8-17-11;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;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone?
iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone has a molecular weight of 565.53 g/mol, XLogP of 4.07, 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;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone is sourced from PubChem (CID 23568194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).