3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate)

C32H16F8IrN7O6 — CID 161368315

IUPAC3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate)
SMILESO=C([O-])C1(C(F)(F)F)C=C(c2ccccn2)N=N1.O=C([O-])C1(C(F)(F)F)C=C(c2ccccn2)N=N1.O=C([O-])c1ncccc1-c1ccc(F)cc1F.[Ir+3]
InChIInChI=1S/C12H7F2NO2.2C10H6F3N3O2.Ir/c13-7-3-4-8(10(14)6-7)9-2-1-5-15-11(9)12(16)17;2*11-10(12,13)9(8(17)18)5-7(15-16-9)6-3-1-2-4-14-6;/h1-6H,(H,16,17);2*1-5H,(H,17,18);/q;;;+3/p-3
InChIKeyVQCRGBGOKRVGOG-UHFFFAOYSA-K
MW938.72 g/mol
LogP3.27
Rot. Bonds6

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

3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate) (PubChem CID 161368315) has the molecular formula C32H16F8IrN7O6 and a molecular weight of 938.72 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate).

Molecular Properties

Compound Name3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate)
PubChem CID161368315
Molecular FormulaC32H16F8IrN7O6
Molecular Weight938.72 g/mol
Exact Mass939.07
IUPAC Name3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate)
SMILESO=C([O-])C1(C(F)(F)F)C=C(c2ccccn2)N=N1.O=C([O-])C1(C(F)(F)F)C=C(c2ccccn2)N=N1.O=C([O-])c1ncccc1-c1ccc(F)cc1F.[Ir+3]
InChIInChI=1S/C12H7F2NO2.2C10H6F3N3O2.Ir/c13-7-3-4-8(10(14)6-7)9-2-1-5-15-11(9)12(16)17;2*11-10(12,13)9(8(17)18)5-7(15-16-9)6-3-1-2-4-14-6;/h1-6H,(H,16,17);2*1-5H,(H,17,18);/q;;;+3/p-3
InChIKeyVQCRGBGOKRVGOG-UHFFFAOYSA-K
XLogP3.27
TPSA208.50 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.72
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Related Compounds

4-Diphenylphosphanylbutyl(diphenyl)phosphane; 4-methyl-2-(4-methyl-2-pyridyl)pyridine; pyridine-2-carboxylate; ruthenium(2+); hexafluorophosphate
CID 56589582
4-(2,4-Difluorophenyl)-8-(2,6-difluorophenyl)-1,7-naphthyridine-2-carboxylic acid
CID 25114770
5-[6-[5-Fluoro-2-(trifluoromethyl)benzoyl]-3-pyridinyl]pyridine-2-carboxylic acid
CID 69401449
3,4-Bis[2-(2,4-difluorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid
CID 90703679
5-[3-[2-[Benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 90740263
5-[3-[2-[Benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 90799160
5-[3-[2-[Benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]pyridine-2-carboxylic acid
CID 90893899
5-[3-[2-[Benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 91107790
5-[3-[2-[Benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]pyridine-2-carboxylic acid
CID 91165640
5-[3-[2-[Benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
CID 91347342
(2,2,2-Trifluoroacetyl) 3-(2,2-dipyridin-3-ylethyl)pyridine-2-carboxylate
CID 91565657
ethyl 4-(4-fluorophenyl)-7-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylate
CID 118902463

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate)?
The IUPAC name of 3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate) (CID 161368315) is 3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate).
What is the SMILES notation for 3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate)?
The canonical SMILES for 3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate) is O=C([O-])C1(C(F)(F)F)C=C(c2ccccn2)N=N1.O=C([O-])C1(C(F)(F)F)C=C(c2ccccn2)N=N1.O=C([O-])c1ncccc1-c1ccc(F)cc1F.[Ir+3].
What is the InChIKey of 3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate)?
The InChIKey is VQCRGBGOKRVGOG-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H7F2NO2.2C10H6F3N3O2.Ir/c13-7-3-4-8(10(14)6-7)9-2-1-5-15-11(9)12(16)17;2*11-10(12,13)9(8(17)18)5-7(15-16-9)6-3-1-2-4-14-6;/h1-6H,(H,16,17);2*1-5H,(H,17,18);/q;;;+3/p-3.
What are the key properties of 3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate)?
3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate) has a molecular weight of 938.72 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)pyridine-2-carboxylate;iridium(3+);bis(5-pyridin-2-yl-3-(trifluoromethyl)pyrazole-3-carboxylate) is sourced from PubChem (CID 161368315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).