2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid

C18H14FIrN2O2- — CID 23568221

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid
SMILESCc1ccnc(-c2[c-]cc(F)cc2)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C12H9FN.C6H5NO2.Ir/c1-9-6-7-14-12(8-9)10-2-4-11(13)5-3-10;8-6(9)5-3-1-2-4-7-5;/h2,4-8H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyVGHUWKGBOPCSBM-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.77
Rot. Bonds2

About 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid

2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid (PubChem CID 23568221) has the molecular formula C18H14FIrN2O2- and a molecular weight of 501.54 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid
PubChem CID23568221
Molecular FormulaC18H14FIrN2O2-
Molecular Weight501.54 g/mol
Exact Mass502.07
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid
SMILESCc1ccnc(-c2[c-]cc(F)cc2)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C12H9FN.C6H5NO2.Ir/c1-9-6-7-14-12(8-9)10-2-4-11(13)5-3-10;8-6(9)5-3-1-2-4-7-5;/h2,4-8H,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyVGHUWKGBOPCSBM-UHFFFAOYSA-N
XLogP3.77
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.77
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

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CID 3442
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1-Benzyl-1H-pyrrole-2-carboxylic acid
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6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
6-[[2-Phenyl-6-(propen-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704838
6-[(6-Fluoro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
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Picolinic acid, 5-pentyl-
CID 212527
Picolinic acid, 5-heptyl-
CID 212529

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid (CID 23568221) is 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid is Cc1ccnc(-c2[c-]cc(F)cc2)c1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid?
The InChIKey is VGHUWKGBOPCSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN.C6H5NO2.Ir/c1-9-6-7-14-12(8-9)10-2-4-11(13)5-3-10;8-6(9)5-3-1-2-4-7-5;/h2,4-8H,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid?
2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid has a molecular weight of 501.54 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4-methylpyridine;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 23568221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).