2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid

C20H17F2IrN2O2- — CID 168848334

IUPAC2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid
SMILESCc1ccnc(-c2[c-]cc(F)c(C)c2F)c1.Cc1ccnc(C(=O)O)c1.[Ir]
InChIInChI=1S/C13H10F2N.C7H7NO2.Ir/c1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;1-5-2-3-8-6(4-5)7(9)10;/h4-7H,1-2H3;2-4H,1H3,(H,9,10);/q-1;;
InChIKeyQYOWPSGIHVZHPI-UHFFFAOYSA-N
MW547.58 g/mol
LogP4.53
Rot. Bonds2

About 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid

2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid (PubChem CID 168848334) has the molecular formula C20H17F2IrN2O2- and a molecular weight of 547.58 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid
PubChem CID168848334
Molecular FormulaC20H17F2IrN2O2-
Molecular Weight547.58 g/mol
Exact Mass548.09
IUPAC Name2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid
SMILESCc1ccnc(-c2[c-]cc(F)c(C)c2F)c1.Cc1ccnc(C(=O)O)c1.[Ir]
InChIInChI=1S/C13H10F2N.C7H7NO2.Ir/c1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;1-5-2-3-8-6(4-5)7(9)10;/h4-7H,1-2H3;2-4H,1H3,(H,9,10);/q-1;;
InChIKeyQYOWPSGIHVZHPI-UHFFFAOYSA-N
XLogP4.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.58
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid with MolForge

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Related Compounds

(2,6-difluoro-3-pyridin-2-ylbenzene-4-id-1-yl)-trimethylsilane;iridium;pyridine-2-carboxylic acid
CID 140743566
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;1-hydroxyethylideneoxidanium;iridium
CID 58986552
bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium;pyridine-2-carboxylic acid
CID 172916060
4-[(4-methyl-2-pyridinyl)sulfanyl]pyridine-2-carboxylic acid
CID 79554477
2-(2,4-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;iridium;pyrazine-2-carboxylic acid
CID 91865877
2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;bis(iridium)
CID 159075536
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;1-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(1,5-dimethylpyrazole-3-carboxylic acid);tetrakis(iridium)
CID 158525586
4-methyl-2-(4-methyl-2-pyridinyl)pyridine;oxovanadium
CID 139924983
copper;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine)
CID 23557697
tris(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);ruthenium(2+)
CID 154828609
6-methyl-2-(4-methyl-2-pyridinyl)pyrimidine-4-carboxylic acid
CID 63839625
azanide;2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;1-(4-methoxyphenyl)but-2-ene-1,3-diol
CID 162294331

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid?
The IUPAC name of 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid (CID 168848334) is 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid?
The canonical SMILES for 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid is Cc1ccnc(-c2[c-]cc(F)c(C)c2F)c1.Cc1ccnc(C(=O)O)c1.[Ir].
What is the InChIKey of 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid?
The InChIKey is QYOWPSGIHVZHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N.C7H7NO2.Ir/c1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;1-5-2-3-8-6(4-5)7(9)10;/h4-7H,1-2H3;2-4H,1H3,(H,9,10);/q-1;;.
What are the key properties of 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid?
2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid has a molecular weight of 547.58 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;iridium;4-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 168848334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).