bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)

C48H30F4IrN5O6 — CID 159992195

IUPACbis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)
SMILESFc1ccc(-c2ccc3ccccc3n2)c(F)c1.Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C15H9F2N.3C6H5NO2.Ir/c2*16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;3*8-6(9)5-3-1-2-4-7-5;/h2*1-9H;3*1-4H,(H,8,9);/q;;;;;+3/p-3
InChIKeyOHCBXVFWNDILNR-UHFFFAOYSA-K
MW1041.01 g/mol
LogP6.69
Rot. Bonds5

About bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)

bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) (PubChem CID 159992195) has the molecular formula C48H30F4IrN5O6 and a molecular weight of 1041.01 g/mol. Its IUPAC name is bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate).

Molecular Properties

Compound Namebis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)
PubChem CID159992195
Molecular FormulaC48H30F4IrN5O6
Molecular Weight1041.01 g/mol
Exact Mass1041.18
IUPAC Namebis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)
SMILESFc1ccc(-c2ccc3ccccc3n2)c(F)c1.Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C15H9F2N.3C6H5NO2.Ir/c2*16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;3*8-6(9)5-3-1-2-4-7-5;/h2*1-9H;3*1-4H,(H,8,9);/q;;;;;+3/p-3
InChIKeyOHCBXVFWNDILNR-UHFFFAOYSA-K
XLogP6.69
TPSA184.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.01
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)?
The IUPAC name of bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) (CID 159992195) is bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate).
What is the SMILES notation for bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)?
The canonical SMILES for bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) is Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.Fc1ccc(-c2ccc3ccccc3n2)c(F)c1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)?
The InChIKey is OHCBXVFWNDILNR-UHFFFAOYSA-K. The full InChI is InChI=1S/2C15H9F2N.3C6H5NO2.Ir/c2*16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;3*8-6(9)5-3-1-2-4-7-5;/h2*1-9H;3*1-4H,(H,8,9);/q;;;;;+3/p-3.
What are the key properties of bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate)?
bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) has a molecular weight of 1041.01 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(2,4-difluorophenyl)quinoline);iridium(3+);tris(pyridine-2-carboxylate) is sourced from PubChem (CID 159992195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).