bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid

C36H23F4IrN3O2 — CID 175117825

IUPACbis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid
SMILESFc1ccc(-c2ccc3ccccc3n2)c(F)c1.Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C15H9F2N.C6H5NO2.Ir/c2*16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;8-6(9)5-3-1-2-4-7-5;/h2*1-9H;1-4H,(H,8,9);
InChIKeyZCROEZLATALMQY-UHFFFAOYSA-N
MW797.81 g/mol
LogP9.14
Rot. Bonds3

About bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid

bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid (PubChem CID 175117825) has the molecular formula C36H23F4IrN3O2 and a molecular weight of 797.81 g/mol. Its IUPAC name is bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid
PubChem CID175117825
Molecular FormulaC36H23F4IrN3O2
Molecular Weight797.81 g/mol
Exact Mass798.14
IUPAC Namebis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid
SMILESFc1ccc(-c2ccc3ccccc3n2)c(F)c1.Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/2C15H9F2N.C6H5NO2.Ir/c2*16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;8-6(9)5-3-1-2-4-7-5;/h2*1-9H;1-4H,(H,8,9);
InChIKeyZCROEZLATALMQY-UHFFFAOYSA-N
XLogP9.14
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.81
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid?
The IUPAC name of bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid (CID 175117825) is bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid?
The canonical SMILES for bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid is Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid?
The InChIKey is ZCROEZLATALMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H9F2N.C6H5NO2.Ir/c2*16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;8-6(9)5-3-1-2-4-7-5;/h2*1-9H;1-4H,(H,8,9);.
What are the key properties of bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid?
bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid has a molecular weight of 797.81 g/mol, XLogP of 9.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorophenyl)quinoline);iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 175117825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).