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

C34H28F4IrN5O2+2 — CID 172687758

IUPACbis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate
SMILESCN1CN(c2ccc(F)cc2F)c2ccccc21.CN1CN(c2ccc(F)cc2F)c2ccccc21.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C14H12F2N2.C6H5NO2.Ir/c2*1-17-9-18(14-5-3-2-4-13(14)17)12-7-6-10(15)8-11(12)16;8-6(9)5-3-1-2-4-7-5;/h2*2-8H,9H2,1H3;1-4H,(H,8,9);/q;;;+3/p-1
InChIKeyBGLVQJLGQDXMQX-UHFFFAOYSA-M
MW806.84 g/mol
LogP6.46
Rot. Bonds3

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

bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate (PubChem CID 172687758) has the molecular formula C34H28F4IrN5O2+2 and a molecular weight of 806.84 g/mol. Its IUPAC name is bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate.

Molecular Properties

Compound Namebis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate
PubChem CID172687758
Molecular FormulaC34H28F4IrN5O2+2
Molecular Weight806.84 g/mol
Exact Mass807.18
IUPAC Namebis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate
SMILESCN1CN(c2ccc(F)cc2F)c2ccccc21.CN1CN(c2ccc(F)cc2F)c2ccccc21.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C14H12F2N2.C6H5NO2.Ir/c2*1-17-9-18(14-5-3-2-4-13(14)17)12-7-6-10(15)8-11(12)16;8-6(9)5-3-1-2-4-7-5;/h2*2-8H,9H2,1H3;1-4H,(H,8,9);/q;;;+3/p-1
InChIKeyBGLVQJLGQDXMQX-UHFFFAOYSA-M
XLogP6.46
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.84
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate?
The IUPAC name of bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate (CID 172687758) is bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate.
What is the SMILES notation for bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate?
The canonical SMILES for bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate is CN1CN(c2ccc(F)cc2F)c2ccccc21.CN1CN(c2ccc(F)cc2F)c2ccccc21.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate?
The InChIKey is BGLVQJLGQDXMQX-UHFFFAOYSA-M. The full InChI is InChI=1S/2C14H12F2N2.C6H5NO2.Ir/c2*1-17-9-18(14-5-3-2-4-13(14)17)12-7-6-10(15)8-11(12)16;8-6(9)5-3-1-2-4-7-5;/h2*2-8H,9H2,1H3;1-4H,(H,8,9);/q;;;+3/p-1.
What are the key properties of bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate?
bis(1-(2,4-difluorophenyl)-3-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate has a molecular weight of 806.84 g/mol, XLogP of 6.46, 3 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-methyl-2H-benzimidazole);iridium(3+);pyridine-2-carboxylate is sourced from PubChem (CID 172687758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).