2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid

C29H19F4IrN3O2+ — CID 59246594

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir+3]
InChIInChI=1S/C12H8F2N.C11H6F2N.C6H5NO2.Ir/c1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2-5,7-8H,1H2;1-4,6-7H;1-4H,(H,8,9);/q2*-1;;+3
InChIKeyGVIHVWBIQDXOIF-UHFFFAOYSA-N
MW709.70 g/mol
LogP5.96
Rot. Bonds3

About 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid

2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid (PubChem CID 59246594) has the molecular formula C29H19F4IrN3O2+ and a molecular weight of 709.70 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid
PubChem CID59246594
Molecular FormulaC29H19F4IrN3O2+
Molecular Weight709.70 g/mol
Exact Mass710.10
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir+3]
InChIInChI=1S/C12H8F2N.C11H6F2N.C6H5NO2.Ir/c1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2-5,7-8H,1H2;1-4,6-7H;1-4H,(H,8,9);/q2*-1;;+3
InChIKeyGVIHVWBIQDXOIF-UHFFFAOYSA-N
XLogP5.96
TPSA66.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.70
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Chromium tripicolinate
CID 56840998
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
tris(pyridine-2-carboxylato-kappa(2)N,O)chromium
CID 24883444
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57527662
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;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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid (CID 59246594) is 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[CH2-][n+]1ccccc1-c1[c-]cc(F)cc1F.[Ir+3].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid?
The InChIKey is GVIHVWBIQDXOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N.C11H6F2N.C6H5NO2.Ir/c1-15-7-3-2-4-12(15)10-6-5-9(13)8-11(10)14;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;/h2-5,7-8H,1H2;1-4,6-7H;1-4H,(H,8,9);/q2*-1;;+3.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid?
2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid has a molecular weight of 709.70 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-1-methanidylpyridin-1-ium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);pyridine-2-carboxylic acid is sourced from PubChem (CID 59246594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).