bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid

C30H14F4IrN5O2 — CID 155758076

IUPACbis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid
SMILESN#Cc1c(F)c[c-]c(-c2ccccn2)c1F.N#Cc1c(F)c[c-]c(-c2ccccn2)c1F.O=C(O)c1[c-]cccn1.[Ir+3]
InChIInChI=1S/2C12H5F2N2.C6H4NO2.Ir/c2*13-10-5-4-8(12(14)9(10)7-15)11-3-1-2-6-16-11;8-6(9)5-3-1-2-4-7-5;/h2*1-3,5-6H;1-2,4H,(H,8,9);/q3*-1;+3
InChIKeyXAQCAMICWPDZTE-UHFFFAOYSA-N
MW744.68 g/mol
LogP5.97
Rot. Bonds3

About bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid

bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid (PubChem CID 155758076) has the molecular formula C30H14F4IrN5O2 and a molecular weight of 744.68 g/mol. Its IUPAC name is bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid.

Molecular Properties

Compound Namebis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid
PubChem CID155758076
Molecular FormulaC30H14F4IrN5O2
Molecular Weight744.68 g/mol
Exact Mass745.07
IUPAC Namebis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid
SMILESN#Cc1c(F)c[c-]c(-c2ccccn2)c1F.N#Cc1c(F)c[c-]c(-c2ccccn2)c1F.O=C(O)c1[c-]cccn1.[Ir+3]
InChIInChI=1S/2C12H5F2N2.C6H4NO2.Ir/c2*13-10-5-4-8(12(14)9(10)7-15)11-3-1-2-6-16-11;8-6(9)5-3-1-2-4-7-5;/h2*1-3,5-6H;1-2,4H,(H,8,9);/q3*-1;+3
InChIKeyXAQCAMICWPDZTE-UHFFFAOYSA-N
XLogP5.97
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.68
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid?
The IUPAC name of bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid (CID 155758076) is bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid.
What is the SMILES notation for bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid?
The canonical SMILES for bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid is N#Cc1c(F)c[c-]c(-c2ccccn2)c1F.N#Cc1c(F)c[c-]c(-c2ccccn2)c1F.O=C(O)c1[c-]cccn1.[Ir+3].
What is the InChIKey of bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid?
The InChIKey is XAQCAMICWPDZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H5F2N2.C6H4NO2.Ir/c2*13-10-5-4-8(12(14)9(10)7-15)11-3-1-2-6-16-11;8-6(9)5-3-1-2-4-7-5;/h2*1-3,5-6H;1-2,4H,(H,8,9);/q3*-1;+3.
What are the key properties of bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid?
bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid has a molecular weight of 744.68 g/mol, XLogP of 5.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carbonitrile);iridium(3+);3H-pyridin-3-ide-2-carboxylic acid is sourced from PubChem (CID 155758076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).