chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane

C54H29AgClF14Ir2N8O6S2-3 — CID 158681760

IUPACchloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane
SMILESCl[Ir+2].Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.O=S(=O)(O)C(F)(F)F.O=[Ag].O=[S-](=O)C(F)(F)F.[Ir]
InChIInChI=1S/4C13H7F2N2.CHF3O3S.CF3O2S.Ag.ClH.2Ir.O/c4*14-9-4-5-11(12(15)7-9)13-8-10-3-1-2-6-17(10)16-13;2-1(3,4)8(5,6)7;2-1(3,4)7(5)6;;;;;/h4*1-4,6-8H;(H,5,6,7);;;1H;;;/q4*-1;;-1;;;;+3;/p-1
InChIKeyCHVQSHDTHSQVBO-UHFFFAOYSA-M
MW1743.74 g/mol
LogP14.09
Rot. Bonds4

About chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane

chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane (PubChem CID 158681760) has the molecular formula C54H29AgClF14Ir2N8O6S2-3 and a molecular weight of 1743.74 g/mol. Its IUPAC name is chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane.

Molecular Properties

Compound Namechloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane
PubChem CID158681760
Molecular FormulaC54H29AgClF14Ir2N8O6S2-3
Molecular Weight1743.74 g/mol
Exact Mass1742.94
IUPAC Namechloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane
SMILESCl[Ir+2].Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.O=S(=O)(O)C(F)(F)F.O=[Ag].O=[S-](=O)C(F)(F)F.[Ir]
InChIInChI=1S/4C13H7F2N2.CHF3O3S.CF3O2S.Ag.ClH.2Ir.O/c4*14-9-4-5-11(12(15)7-9)13-8-10-3-1-2-6-17(10)16-13;2-1(3,4)8(5,6)7;2-1(3,4)7(5)6;;;;;/h4*1-4,6-8H;(H,5,6,7);;;1H;;;/q4*-1;;-1;;;;+3;/p-1
InChIKeyCHVQSHDTHSQVBO-UHFFFAOYSA-M
XLogP14.09
TPSA174.78 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001743.74
LogP ≤ 514.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Bis{mu~2~-3-[3-(2-pyridyl)pyrazol-1-ylmethyl]pyridine-kappa^3^N^1^:N^2^,N^3^}disilver(I) bis(trifluoromethanesulfonate)
CID 139060498
3,5-Ditert-butylpyrazol-1-ide;hexane;bis(platinum(2+));2-pyridin-2-yl-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-pyridin-2-yl-6-[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;trifluoromethanesulfonate;hydrate
CID 139131684
Hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide
CID 139144709
Dicopper;acetonitrile;2,6-bis[5-(trifluoromethyl)pyrazol-1-id-3-yl]pyridine;bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 139160035
RuPDP(COD)OTf
CID 139169569
Disilver;bis(bis(trifluoromethylsulfonyl)azanide);dichloromethane;bis(2,6-dipyridin-2-ylpyridine);pyridazine
CID 139197011
bis(1,1-dipyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(manganese(3+));tris(trifluoromethanesulfonate);perchlorate
CID 168350482
Bis(platinum(2+));bis(pyrazol-1-ide);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
CID 57772377
2-(3-Fluoropyrazol-1-id-5-yl)pyridine;bis(platinum(2+));bis(pyrazol-1-ide);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 57772380
2,6-Bis[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;2-(2,4-difluoro-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
CID 57796219
2-[2-Methyl-4-(trifluoromethyl)pyrazol-2-ium-1-id-5-yl]pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510488
2-(5-Methylpyrazol-2-id-3-yl)pyridine;2-pyridin-2-ylpyridine;ruthenium(2+);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 58510491

Frequently Asked Questions

What is the IUPAC name of chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane?
The IUPAC name of chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane (CID 158681760) is chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane.
What is the SMILES notation for chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane?
The canonical SMILES for chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane is Cl[Ir+2].Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.Fc1c[c-]c(-c2cc3ccccn3n2)c(F)c1.O=S(=O)(O)C(F)(F)F.O=[Ag].O=[S-](=O)C(F)(F)F.[Ir].
What is the InChIKey of chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane?
The InChIKey is CHVQSHDTHSQVBO-UHFFFAOYSA-M. The full InChI is InChI=1S/4C13H7F2N2.CHF3O3S.CF3O2S.Ag.ClH.2Ir.O/c4*14-9-4-5-11(12(15)7-9)13-8-10-3-1-2-6-17(10)16-13;2-1(3,4)8(5,6)7;2-1(3,4)7(5)6;;;;;/h4*1-4,6-8H;(H,5,6,7);;;1H;;;/q4*-1;;-1;;;;+3;/p-1.
What are the key properties of chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane?
chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane has a molecular weight of 1743.74 g/mol, XLogP of 14.09, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane is sourced from PubChem (CID 158681760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).