hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide

C52H48Cu6F12N18O14S4 — CID 139144709

IUPAChexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].c1cc(-c2ccncc2)ccn1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1
InChIInChI=1S/C10H8N2.4C5H5N.6C3H3N2.4CHF3O3S.6Cu.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*1-2-4-6-5-3-1;6*1-2-4-5-3-1;4*2-1(3,4)8(5,6)7;;;;;;;;/h1-8H;4*1-5H;6*1-3H;4*(H,5,6,7);;;;;;;2*1H2/q;;;;;6*-1;;;;;6*+2;;/p-6
InChIKeyVAJMLQYVPYDPCE-UHFFFAOYSA-H
MW1886.59 g/mol
LogP6.54
Rot. Bonds1

About hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide

hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide (PubChem CID 139144709) has the molecular formula C52H48Cu6F12N18O14S4 and a molecular weight of 1886.59 g/mol. Its IUPAC name is hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide.

Molecular Properties

Compound Namehexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide
PubChem CID139144709
Molecular FormulaC52H48Cu6F12N18O14S4
Molecular Weight1886.59 g/mol
Exact Mass1881.81
IUPAC Namehexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].c1cc(-c2ccncc2)ccn1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1
InChIInChI=1S/C10H8N2.4C5H5N.6C3H3N2.4CHF3O3S.6Cu.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*1-2-4-6-5-3-1;6*1-2-4-5-3-1;4*2-1(3,4)8(5,6)7;;;;;;;;/h1-8H;4*1-5H;6*1-3H;4*(H,5,6,7);;;;;;;2*1H2/q;;;;;6*-1;;;;;6*+2;;/p-6
InChIKeyVAJMLQYVPYDPCE-UHFFFAOYSA-H
XLogP6.54
TPSA528.08 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds1
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001886.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', '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
Tricopper;propan-2-one;tris(pyrazol-1-ide);tris(pyridine);bis(trifluoromethanesulfonate);hydroxide
CID 139128171
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
Cobalt;tris(4-methyl-2-pyrazol-1-ylpyridine);methylsulfonyl(trifluoromethylsulfonyl)azanide;hexakis(2-pyrazol-1-yl-4-(trifluoromethyl)pyridine)
CID 157177063
Tetrakis(4-tert-butyl-2,6-di(pyrazol-1-yl)pyridine);cobalt;tetrakis(2,6-di(pyrazol-1-yl)pyridine);bis(methylsulfonyl(trifluoromethylsulfonyl)azanium)
CID 157731357
Tris(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);2-(2,4-difluorophenyl)-5-methylpyrazolo[1,5-a]pyridine;bis(iridium);trifluoromethanesulfonic acid
CID 158136041
Cobalt;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;4-methyl-2-pyrazol-1-ylpyridine;hexakis(2-pyrazol-1-ylpyridine);bis(2-pyrazol-1-yl-4-(trifluoromethyl)pyridine)
CID 158490150
Tris(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;hexakis(4-ethyl-2-pyrazol-1-ylpyridine);4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide
CID 158542495
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
Chloroiridium(2+);tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyrazolo[1,5-a]pyridine);iridium;oxosilver;trifluoromethanesulfonic acid;trifluoro(sulfinato)methane
CID 159284224
Cobalt;nonakis(4-methyl-2-pyrazol-1-ylpyridine);methylsulfonyl(trifluoromethylsulfonyl)azanide
CID 159694689
Nonakis(4-tert-butyl-2-pyrazol-1-ylpyridine);cobalt;4,4,5,5,6,6-hexafluoro-1lambda6,3lambda6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methylsulfonyl(trifluoromethylsulfonyl)azanide
CID 159923394

Frequently Asked Questions

What is the IUPAC name of hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide?
The IUPAC name of hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide (CID 139144709) is hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide.
What is the SMILES notation for hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide?
The canonical SMILES for hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[OH-].[OH-].c1cc(-c2ccncc2)ccn1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.c1cn[n-]c1.
What is the InChIKey of hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide?
The InChIKey is VAJMLQYVPYDPCE-UHFFFAOYSA-H. The full InChI is InChI=1S/C10H8N2.4C5H5N.6C3H3N2.4CHF3O3S.6Cu.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;4*1-2-4-6-5-3-1;6*1-2-4-5-3-1;4*2-1(3,4)8(5,6)7;;;;;;;;/h1-8H;4*1-5H;6*1-3H;4*(H,5,6,7);;;;;;;2*1H2/q;;;;;6*-1;;;;;6*+2;;/p-6.
What are the key properties of hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide?
hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide has a molecular weight of 1886.59 g/mol, XLogP of 6.54, 1 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for hexacopper;hexakis(pyrazol-1-ide);tetrakis(pyridine);4-pyridin-4-ylpyridine;tetrakis(trifluoromethanesulfonate);dihydroxide is sourced from PubChem (CID 139144709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).