2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)

C37H25F5IrN3O2 — CID 58388401

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)
SMILESCCOC(=O)c1c(F)c[c-]c(-c2ccccn2)c1F.Cc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/C14H10F2NO2.C12H9FN.C11H6F2N.Ir/c1-2-19-14(18)12-10(15)7-6-9(13(12)16)11-5-3-4-8-17-11;1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-5,7-8H,2H2,1H3;2-5,7-8H,1H3;1-4,6-7H;/q3*-1;+3
InChIKeyHENYDQNFPRGMCL-UHFFFAOYSA-N
MW830.83 g/mol
LogP8.82
Rot. Bonds5

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+) (PubChem CID 58388401) has the molecular formula C37H25F5IrN3O2 and a molecular weight of 830.83 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+).

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)
PubChem CID58388401
Molecular FormulaC37H25F5IrN3O2
Molecular Weight830.83 g/mol
Exact Mass831.15
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)
SMILESCCOC(=O)c1c(F)c[c-]c(-c2ccccn2)c1F.Cc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/C14H10F2NO2.C12H9FN.C11H6F2N.Ir/c1-2-19-14(18)12-10(15)7-6-9(13(12)16)11-5-3-4-8-17-11;1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-5,7-8H,2H2,1H3;2-5,7-8H,1H3;1-4,6-7H;/q3*-1;+3
InChIKeyHENYDQNFPRGMCL-UHFFFAOYSA-N
XLogP8.82
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.83
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+) (CID 58388401) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+).
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+) is CCOC(=O)c1c(F)c[c-]c(-c2ccccn2)c1F.Cc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)?
The InChIKey is HENYDQNFPRGMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F2NO2.C12H9FN.C11H6F2N.Ir/c1-2-19-14(18)12-10(15)7-6-9(13(12)16)11-5-3-4-8-17-11;1-9-5-6-10(11(13)8-9)12-4-2-3-7-14-12;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h3-5,7-8H,2H2,1H3;2-5,7-8H,1H3;1-4,6-7H;/q3*-1;+3.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+)?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+) has a molecular weight of 830.83 g/mol, XLogP of 8.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;ethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;2-(2-fluoro-4-methylbenzene-6-id-1-yl)pyridine;iridium(3+) is sourced from PubChem (CID 58388401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).