iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid

C19H14F3IrN2O2- — CID 59622631

IUPACiridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid
SMILESCc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C13H9F3N.C6H5NO2.Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;8-6(9)5-3-1-2-4-7-5;/h2-7H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyIVKSMPCVZOVEFN-UHFFFAOYSA-N
MW551.54 g/mol
LogP4.65
Rot. Bonds2

About iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid

iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid (PubChem CID 59622631) has the molecular formula C19H14F3IrN2O2- and a molecular weight of 551.54 g/mol. Its IUPAC name is iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid
PubChem CID59622631
Molecular FormulaC19H14F3IrN2O2-
Molecular Weight551.54 g/mol
Exact Mass552.06
IUPAC Nameiridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid
SMILESCc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C13H9F3N.C6H5NO2.Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;8-6(9)5-3-1-2-4-7-5;/h2-7H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyIVKSMPCVZOVEFN-UHFFFAOYSA-N
XLogP4.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Zinc Picolinate
CID 9904746
Chromium tripicolinate
CID 56840998
Chromium picolinate monohydrate
CID 22833491
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
5-(trifluoromethyl)pyridine-2-carboxylic Acid
CID 10910349
4-(Trifluoromethyl)pyridine-2-carboxylic acid
CID 12025164
3-(Trifluoromethyl)pyridine-2-carboxylic acid
CID 13233844
Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
[3,4'-Bipyridine]-2'-carboxylic acid
CID 46316068
Copper(II) picolinate
CID 14963587
Iron(2+) dipyridine-2-carboxylate
CID 57376973
5-(Difluoromethyl)pyridine-2-carboxylic acid
CID 23145481

Frequently Asked Questions

What is the IUPAC name of iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid?
The IUPAC name of iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid (CID 59622631) is iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid?
The canonical SMILES for iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid is Cc1cc(-c2ccccn2)[c-]c(C(F)(F)F)c1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid?
The InChIKey is IVKSMPCVZOVEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N.C6H5NO2.Ir/c1-9-6-10(12-4-2-3-5-17-12)8-11(7-9)13(14,15)16;8-6(9)5-3-1-2-4-7-5;/h2-7H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid?
iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid has a molecular weight of 551.54 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 59622631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).