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

C21H14FIrN2O2- — CID 91867153

IUPAC2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)cc1.O=C(O)c1ccc2ccccc2n1.[Ir]
InChIInChI=1S/C11H7FN.C10H7NO2.Ir/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-4,6-8H;1-6H,(H,12,13);/q-1;;
InChIKeyFBAYVGUXFFBNMQ-UHFFFAOYSA-N
MW537.57 g/mol
LogP4.62
Rot. Bonds2

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

2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid (PubChem CID 91867153) has the molecular formula C21H14FIrN2O2- and a molecular weight of 537.57 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid
PubChem CID91867153
Molecular FormulaC21H14FIrN2O2-
Molecular Weight537.57 g/mol
Exact Mass538.07
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)cc1.O=C(O)c1ccc2ccccc2n1.[Ir]
InChIInChI=1S/C11H7FN.C10H7NO2.Ir/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-4,6-8H;1-6H,(H,12,13);/q-1;;
InChIKeyFBAYVGUXFFBNMQ-UHFFFAOYSA-N
XLogP4.62
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.57
LogP ≤ 54.62
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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potassium;hydride;quinoline-2-carboxylic acid
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bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid
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CID 177303050
CID 177303050
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
2-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-1,3,4-oxadiazole;iridium;pyridine-2-carboxylic acid
CID 91866468
manganese;bis(quinoline-2-carboxylic acid);benzoate
CID 139073952
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 162483808
bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
CID 163409812
methanesulfonic acid;quinoline-2-carboxylic acid;hydrate
CID 172686492

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid (CID 91867153) is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid is Fc1c[c-]c(-c2ccccn2)cc1.O=C(O)c1ccc2ccccc2n1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid?
The InChIKey is FBAYVGUXFFBNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7FN.C10H7NO2.Ir/c12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;12-10(13)9-6-5-7-3-1-2-4-8(7)11-9;/h1-4,6-8H;1-6H,(H,12,13);/q-1;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid?
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;quinoline-2-carboxylic acid has a molecular weight of 537.57 g/mol, XLogP of 4.62, 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)pyridine;iridium;quinoline-2-carboxylic acid is sourced from PubChem (CID 91867153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).