bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid

C44H32F6Ir3N9O4-3 — CID 158051354

IUPACbis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)O)nn1C.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C11H7F2N2.C10H5F2N2.C6H8N2O2.C6H5NO2.3Ir/c2*1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-3-1-2-4-7-5;;;/h2*3-6H,1H3;1-3,5-6H;3H,1-2H3,(H,9,10);1-4H,(H,8,9);;;/q3*-1;;;;;
InChIKeyGRDFMORVCITBSV-UHFFFAOYSA-N
MW1441.44 g/mol
LogP8.48
Rot. Bonds5

About bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid

bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid (PubChem CID 158051354) has the molecular formula C44H32F6Ir3N9O4-3 and a molecular weight of 1441.44 g/mol. Its IUPAC name is bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid
PubChem CID158051354
Molecular FormulaC44H32F6Ir3N9O4-3
Molecular Weight1441.44 g/mol
Exact Mass1443.14
IUPAC Namebis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid
SMILESCc1cc(C(=O)O)nn1C.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C11H7F2N2.C10H5F2N2.C6H8N2O2.C6H5NO2.3Ir/c2*1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-3-1-2-4-7-5;;;/h2*3-6H,1H3;1-3,5-6H;3H,1-2H3,(H,9,10);1-4H,(H,8,9);;;/q3*-1;;;;;
InChIKeyGRDFMORVCITBSV-UHFFFAOYSA-N
XLogP8.48
TPSA182.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001441.44
LogP ≤ 58.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid?
The IUPAC name of bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid (CID 158051354) is bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid.
What is the SMILES notation for bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid?
The canonical SMILES for bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid is Cc1cc(C(=O)O)nn1C.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Cc1ccnc(-c2[c-]cc(F)nc2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].
What is the InChIKey of bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid?
The InChIKey is GRDFMORVCITBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H7F2N2.C10H5F2N2.C6H8N2O2.C6H5NO2.3Ir/c2*1-7-4-5-14-9(6-7)8-2-3-10(12)15-11(8)13;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-4-3-5(6(9)10)7-8(4)2;8-6(9)5-3-1-2-4-7-5;;;/h2*3-6H,1H3;1-3,5-6H;3H,1-2H3,(H,9,10);1-4H,(H,8,9);;;/q3*-1;;;;;.
What are the key properties of bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid?
bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid has a molecular weight of 1441.44 g/mol, XLogP of 8.48, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;tris(iridium);pyridine-2-carboxylic acid is sourced from PubChem (CID 158051354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).