bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate

C36H32F4IrN5O2+2 — CID 172806205

IUPACbis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate
SMILESCCN1CN(c2ccc(F)cc2F)c2ccccc21.CCN1CN(c2ccc(F)cc2F)c2ccccc21.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C15H14F2N2.C6H5NO2.Ir/c2*1-2-18-10-19(15-6-4-3-5-14(15)18)13-8-7-11(16)9-12(13)17;8-6(9)5-3-1-2-4-7-5;/h2*3-9H,2,10H2,1H3;1-4H,(H,8,9);/q;;;+3/p-1
InChIKeyRNVKSMXVJQBUJT-UHFFFAOYSA-M
MW834.89 g/mol
LogP7.24
Rot. Bonds5

About bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate

bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate (PubChem CID 172806205) has the molecular formula C36H32F4IrN5O2+2 and a molecular weight of 834.89 g/mol. Its IUPAC name is bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate.

Molecular Properties

Compound Namebis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate
PubChem CID172806205
Molecular FormulaC36H32F4IrN5O2+2
Molecular Weight834.89 g/mol
Exact Mass835.21
IUPAC Namebis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate
SMILESCCN1CN(c2ccc(F)cc2F)c2ccccc21.CCN1CN(c2ccc(F)cc2F)c2ccccc21.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C15H14F2N2.C6H5NO2.Ir/c2*1-2-18-10-19(15-6-4-3-5-14(15)18)13-8-7-11(16)9-12(13)17;8-6(9)5-3-1-2-4-7-5;/h2*3-9H,2,10H2,1H3;1-4H,(H,8,9);/q;;;+3/p-1
InChIKeyRNVKSMXVJQBUJT-UHFFFAOYSA-M
XLogP7.24
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.89
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate
CID 172687758
1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole;hydroiodide
CID 172813329
1,3-bis(2,4-difluorophenyl)-2H-benzimidazole
CID 140808133
europium(3+);pyridine-2-carboxylate
CID 172810679
dimethylazanium;pyridine-2-carboxylate
CID 67178639
N-[(2,4-difluorophenyl)methyl]-N-methylpyridine-2-carboxamide
CID 134046590
iridium(3+);pyridine-2-carboxylate;bis(2-(2,3,5-trifluorobenzene-6-id-1-yl)benzotriazole)
CID 11506045
ethanol;oxygen(2-);pyridine-2,6-dicarboxylate;2-pyridin-2-ylpyridine;vanadium(4+)
CID 139080605
CID 101438505
CID 101438505
1-(2,4-difluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108626987
1-(2,4-difluorophenyl)-5-ethyl-4-oxopyridazine-3-carboxylic acid
CID 63952437
1-pyridin-2-ylbutane-1,3-dione
CID 12707221

Frequently Asked Questions

What is the IUPAC name of bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate?
The IUPAC name of bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate (CID 172806205) is bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate.
What is the SMILES notation for bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate?
The canonical SMILES for bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate is CCN1CN(c2ccc(F)cc2F)c2ccccc21.CCN1CN(c2ccc(F)cc2F)c2ccccc21.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate?
The InChIKey is RNVKSMXVJQBUJT-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H14F2N2.C6H5NO2.Ir/c2*1-2-18-10-19(15-6-4-3-5-14(15)18)13-8-7-11(16)9-12(13)17;8-6(9)5-3-1-2-4-7-5;/h2*3-9H,2,10H2,1H3;1-4H,(H,8,9);/q;;;+3/p-1.
What are the key properties of bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate?
bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate has a molecular weight of 834.89 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2,4-difluorophenyl)-3-ethyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate is sourced from PubChem (CID 172806205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).