3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)

C25H11F7IrN2O4+ — CID 162028775

IUPAC3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)
SMILESO=C([O-])c1nccc(-c2ccc(F)cc2F)c1C(F)(F)F.O=C([O-])c1ncccc1-c1cc(F)ccc1F.[Ir+3]
InChIInChI=1S/C13H6F5NO2.C12H7F2NO2.Ir/c14-6-1-2-7(9(15)5-6)8-3-4-19-11(12(20)21)10(8)13(16,17)18;13-7-3-4-10(14)9(6-7)8-2-1-5-15-11(8)12(16)17;/h1-5H,(H,20,21);1-6H,(H,16,17);/q;;+3/p-2
InChIKeyYVSZSAAQWRLUIY-UHFFFAOYSA-L
MW728.58 g/mol
LogP3.80
Rot. Bonds4

About 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)

3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+) (PubChem CID 162028775) has the molecular formula C25H11F7IrN2O4+ and a molecular weight of 728.58 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+).

Molecular Properties

Compound Name3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)
PubChem CID162028775
Molecular FormulaC25H11F7IrN2O4+
Molecular Weight728.58 g/mol
Exact Mass729.02
IUPAC Name3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)
SMILESO=C([O-])c1nccc(-c2ccc(F)cc2F)c1C(F)(F)F.O=C([O-])c1ncccc1-c1cc(F)ccc1F.[Ir+3]
InChIInChI=1S/C13H6F5NO2.C12H7F2NO2.Ir/c14-6-1-2-7(9(15)5-6)8-3-4-19-11(12(20)21)10(8)13(16,17)18;13-7-3-4-10(14)9(6-7)8-2-1-5-15-11(8)12(16)17;/h1-5H,(H,20,21);1-6H,(H,16,17);/q;;+3/p-2
InChIKeyYVSZSAAQWRLUIY-UHFFFAOYSA-L
XLogP3.80
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)?
The IUPAC name of 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+) (CID 162028775) is 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+).
What is the SMILES notation for 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)?
The canonical SMILES for 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+) is O=C([O-])c1nccc(-c2ccc(F)cc2F)c1C(F)(F)F.O=C([O-])c1ncccc1-c1cc(F)ccc1F.[Ir+3].
What is the InChIKey of 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)?
The InChIKey is YVSZSAAQWRLUIY-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H6F5NO2.C12H7F2NO2.Ir/c14-6-1-2-7(9(15)5-6)8-3-4-19-11(12(20)21)10(8)13(16,17)18;13-7-3-4-10(14)9(6-7)8-2-1-5-15-11(8)12(16)17;/h1-5H,(H,20,21);1-6H,(H,16,17);/q;;+3/p-2.
What are the key properties of 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+)?
3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+) has a molecular weight of 728.58 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)pyridine-2-carboxylate;4-(2,4-difluorophenyl)-3-(trifluoromethyl)pyridine-2-carboxylate;iridium(3+) is sourced from PubChem (CID 162028775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).