bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate)

C42H24F10IrN5O6 — CID 175869369

IUPACbis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate)
SMILESFc1ccc(-c2ccccn2)c(C(F)(F)F)c1F.Fc1ccc(-c2ccccn2)c(C(F)(F)F)c1F.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C12H6F5N.3C6H5NO2.Ir/c2*13-8-5-4-7(9-3-1-2-6-18-9)10(11(8)14)12(15,16)17;3*8-6(9)5-3-1-2-4-7-5;/h2*1-6H;3*1-4H,(H,8,9);/q;;;;;+3/p-3
InChIKeyHNZJHKWYEYHBGC-UHFFFAOYSA-K
MW1076.88 g/mol
LogP6.42
Rot. Bonds5

About bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate)

bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate) (PubChem CID 175869369) has the molecular formula C42H24F10IrN5O6 and a molecular weight of 1076.88 g/mol. Its IUPAC name is bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate).

Molecular Properties

Compound Namebis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate)
PubChem CID175869369
Molecular FormulaC42H24F10IrN5O6
Molecular Weight1076.88 g/mol
Exact Mass1077.12
IUPAC Namebis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate)
SMILESFc1ccc(-c2ccccn2)c(C(F)(F)F)c1F.Fc1ccc(-c2ccccn2)c(C(F)(F)F)c1F.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3]
InChIInChI=1S/2C12H6F5N.3C6H5NO2.Ir/c2*13-8-5-4-7(9-3-1-2-6-18-9)10(11(8)14)12(15,16)17;3*8-6(9)5-3-1-2-4-7-5;/h2*1-6H;3*1-4H,(H,8,9);/q;;;;;+3/p-3
InChIKeyHNZJHKWYEYHBGC-UHFFFAOYSA-K
XLogP6.42
TPSA184.84 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.88
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate)?
The IUPAC name of bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate) (CID 175869369) is bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate).
What is the SMILES notation for bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate)?
The canonical SMILES for bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate) is Fc1ccc(-c2ccccn2)c(C(F)(F)F)c1F.Fc1ccc(-c2ccccn2)c(C(F)(F)F)c1F.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.O=C([O-])c1ccccn1.[Ir+3].
What is the InChIKey of bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate)?
The InChIKey is HNZJHKWYEYHBGC-UHFFFAOYSA-K. The full InChI is InChI=1S/2C12H6F5N.3C6H5NO2.Ir/c2*13-8-5-4-7(9-3-1-2-6-18-9)10(11(8)14)12(15,16)17;3*8-6(9)5-3-1-2-4-7-5;/h2*1-6H;3*1-4H,(H,8,9);/q;;;;;+3/p-3.
What are the key properties of bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate)?
bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate) has a molecular weight of 1076.88 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3,4-difluoro-2-(trifluoromethyl)phenyl]pyridine);iridium(3+);tris(pyridine-2-carboxylate) is sourced from PubChem (CID 175869369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).