bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+)

C35H34F4IrN4+3 — CID 161458309

IUPACbis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+)
SMILESCC(C)/N=C(/NC(C)C)c1ccccc1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/C13H20N2.2C11H7F2N.Ir/c1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h5-11H,1-4H3,(H,14,15);2*1-7H;/q;;;+3
InChIKeyWBLOJAAFHAPKNS-UHFFFAOYSA-N
MW778.89 g/mol
LogP8.89
Rot. Bonds5

About bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+)

bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+) (PubChem CID 161458309) has the molecular formula C35H34F4IrN4+3 and a molecular weight of 778.89 g/mol. Its IUPAC name is bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+).

Molecular Properties

Compound Namebis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+)
PubChem CID161458309
Molecular FormulaC35H34F4IrN4+3
Molecular Weight778.89 g/mol
Exact Mass779.23
IUPAC Namebis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+)
SMILESCC(C)/N=C(/NC(C)C)c1ccccc1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.[Ir+3]
InChIInChI=1S/C13H20N2.2C11H7F2N.Ir/c1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h5-11H,1-4H3,(H,14,15);2*1-7H;/q;;;+3
InChIKeyWBLOJAAFHAPKNS-UHFFFAOYSA-N
XLogP8.89
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.89
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-difluorophenyl)pyridine;trichloroiridium
CID 174879451
2-(4-fluoro-2-propan-2-ylphenyl)pyridine
CID 143485897
2-(4-chloro-2-fluorophenyl)pyridine
CID 57200729
4-(2,4-difluorophenyl)-2-pyridin-2-ylpyridine
CID 102085632
bis(2-(2,4-difluorophenyl)pyridine);indium(3+);2-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridine
CID 159112351
2-(2,5-difluoro-4-methylphenyl)pyridine
CID 170974832
2-(2,4-difluorophenyl)pyridine;ruthenium;bis(2-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine)
CID 161496314
2-(2,4-difluorophenyl)-5-fluoropyridine
CID 130334925
bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid
CID 175117825
1-[6-(2,4-difluorophenyl)-3-pyridinyl]ethanol
CID 143762249
4-(2,4-difluorophenyl)-2-phenylpyrimidine
CID 172796128
2-[(1Z)-3-[1-(6-fluoro-3-pyridin-2-ylquinolin-2-yl)ethylamino]buta-1,3-dienyl]guanidine
CID 88993126

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+)?
The IUPAC name of bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+) (CID 161458309) is bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+).
What is the SMILES notation for bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+)?
The canonical SMILES for bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+) is CC(C)/N=C(/NC(C)C)c1ccccc1.Fc1ccc(-c2ccccn2)c(F)c1.Fc1ccc(-c2ccccn2)c(F)c1.[Ir+3].
What is the InChIKey of bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+)?
The InChIKey is WBLOJAAFHAPKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2.2C11H7F2N.Ir/c1-10(2)14-13(15-11(3)4)12-8-6-5-7-9-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h5-11H,1-4H3,(H,14,15);2*1-7H;/q;;;+3.
What are the key properties of bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+)?
bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+) has a molecular weight of 778.89 g/mol, XLogP of 8.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorophenyl)pyridine);N,N'-di(propan-2-yl)benzenecarboximidamide;iridium(3+) is sourced from PubChem (CID 161458309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).