bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid

C29H17F4IrN3O4-2 — CID 91866183

IUPACbis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(C(=O)O)nc1.[Ir]
InChIInChI=1S/2C11H6F2N.C7H5NO4.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-6(10)4-1-2-5(7(11)12)8-3-4;/h2*1-4,6-7H;1-3H,(H,9,10)(H,11,12);/q2*-1;;
InChIKeyXYMYIPIODDRXLR-UHFFFAOYSA-N
MW739.68 g/mol
LogP6.13
Rot. Bonds4

About bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid (PubChem CID 91866183) has the molecular formula C29H17F4IrN3O4-2 and a molecular weight of 739.68 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid.

Molecular Properties

Compound Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid
PubChem CID91866183
Molecular FormulaC29H17F4IrN3O4-2
Molecular Weight739.68 g/mol
Exact Mass740.08
IUPAC Namebis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(C(=O)O)nc1.[Ir]
InChIInChI=1S/2C11H6F2N.C7H5NO4.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-6(10)4-1-2-5(7(11)12)8-3-4;/h2*1-4,6-7H;1-3H,(H,9,10)(H,11,12);/q2*-1;;
InChIKeyXYMYIPIODDRXLR-UHFFFAOYSA-N
XLogP6.13
TPSA113.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.68
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Bis(2-(4,6-difluorophenyl)pyridinato-C2,N)(picolinato)iridium(III)
CID 71306701
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 23568192
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;2-phenyl-4,6-bis(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 57623718
2-[2,4-Difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57935308
Bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;4-(trifluoromethyl)pyridine-3-carboxylic acid
CID 58997819
Iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid
CID 59005871
Iridium;4-methyl-2-phenyl-6-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 135993594
Iridium;2-[3-methyl-5-(trifluoromethyl)benzene-2-id-1-yl]pyridine;2-[3-methyl-5-(trifluoromethyl)benzene-6-id-1-yl]pyridine;pyridine-2-carboxylic acid
CID 136013306
iridium;bis(6-methoxy-2-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-pyridin-4-ide);pyridine-2-carboxylic acid
CID 140628687

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid?
The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid (CID 91866183) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid.
What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid?
The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccc(C(=O)O)nc1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid?
The InChIKey is XYMYIPIODDRXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C7H5NO4.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;9-6(10)4-1-2-5(7(11)12)8-3-4;/h2*1-4,6-7H;1-3H,(H,9,10)(H,11,12);/q2*-1;;.
What are the key properties of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid?
bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid has a molecular weight of 739.68 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium;pyridine-2,5-dicarboxylic acid is sourced from PubChem (CID 91866183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).