iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine

C17H10F3IrN2O2- — CID 170539912

IUPACiridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine
SMILESFc1[c-]c(-c2ccccn2)cc(F)c1F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C11H5F3N.C6H5NO2.Ir/c12-8-5-7(6-9(13)11(8)14)10-3-1-2-4-15-10;8-6(9)5-3-1-2-4-7-5;/h1-5H;1-4H,(H,8,9);/q-1;;
InChIKeyDDJYPQMJYUKBAK-UHFFFAOYSA-N
MW523.49 g/mol
LogP3.74
Rot. Bonds2

About iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine

iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine (PubChem CID 170539912) has the molecular formula C17H10F3IrN2O2- and a molecular weight of 523.49 g/mol. Its IUPAC name is iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine
PubChem CID170539912
Molecular FormulaC17H10F3IrN2O2-
Molecular Weight523.49 g/mol
Exact Mass524.03
IUPAC Nameiridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine
SMILESFc1[c-]c(-c2ccccn2)cc(F)c1F.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C11H5F3N.C6H5NO2.Ir/c12-8-5-7(6-9(13)11(8)14)10-3-1-2-4-15-10;8-6(9)5-3-1-2-4-7-5;/h1-5H;1-4H,(H,8,9);/q-1;;
InChIKeyDDJYPQMJYUKBAK-UHFFFAOYSA-N
XLogP3.74
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine?
The IUPAC name of iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine (CID 170539912) is iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine.
What is the SMILES notation for iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine?
The canonical SMILES for iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine is Fc1[c-]c(-c2ccccn2)cc(F)c1F.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine?
The InChIKey is DDJYPQMJYUKBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F3N.C6H5NO2.Ir/c12-8-5-7(6-9(13)11(8)14)10-3-1-2-4-15-10;8-6(9)5-3-1-2-4-7-5;/h1-5H;1-4H,(H,8,9);/q-1;;.
What are the key properties of iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine?
iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine has a molecular weight of 523.49 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pyridine-2-carboxylic acid;2-(3,4,5-trifluorobenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 170539912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).