tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide

C44H36Cu4F12N8O16S4 — CID 139146682

IUPACtetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide
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].[OH-].[OH-].[OH-].[OH-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.4CHF3O3S.4Cu.4H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*2-1(3,4)8(5,6)7;;;;;;;;/h4*1-8H;4*(H,5,6,7);;;;;4*1H2/q;;;;;;;;4*+2;;;;/p-8
InChIKeySULAZYUZVPXYDA-UHFFFAOYSA-F
MW1543.24 g/mol
LogP8.06
Rot. Bonds4

About tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide

tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide (PubChem CID 139146682) has the molecular formula C44H36Cu4F12N8O16S4 and a molecular weight of 1543.24 g/mol. Its IUPAC name is tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide.

Molecular Properties

Compound Nametetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide
PubChem CID139146682
Molecular FormulaC44H36Cu4F12N8O16S4
Molecular Weight1543.24 g/mol
Exact Mass1539.81
IUPAC Nametetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide
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].[OH-].[OH-].[OH-].[OH-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/4C10H8N2.4CHF3O3S.4Cu.4H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*2-1(3,4)8(5,6)7;;;;;;;;/h4*1-8H;4*(H,5,6,7);;;;;4*1H2/q;;;;;;;;4*+2;;;;/p-8
InChIKeySULAZYUZVPXYDA-UHFFFAOYSA-F
XLogP8.06
TPSA451.92 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.24
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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

tris-(2,2'-bipyridine)cobalt(III)tri(bis(trifluoromethane)sulfonimide)
CID 168434989
tris-(2,2'-bipyridine)cobalt(II)di(bis(trifluoromethane)sulfonimide)
CID 170898766
bis(1-N,2-N-dimethyl-1-N,2-N-bis(pyridin-2-ylmethyl)cyclohexane-1,2-diamine);iron(2+);iron(3+);oxygen(2-);bis(trifluoromethanesulfonate);hydroxide
CID 53350282
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
[(S)-(pmpp)Mn(CF3SO3)2
CID 139040573
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
Di-mu-hydroxo-bis[(2,2'-bipyridine)palladium(II)] trifluoromethanesulfonate
CID 139069164
Bis(2,2'-bipyridine-kappa^2^N,N')copper(I) trifluoromethanesulfonate
CID 139069240
Bis(2,2'-bipyridine-kappa^2^N,N')(carbonato-kappa^2^O,O')cobalt(III) trifluoromethanesulfonate
CID 139072585
[mu-1,2-Bis(4-pyridyl)ethane-kappa^2^N:N']bis[(4'-phenyl-2,2':6',2''-terpyridine-kappa^3^N,N',N'')silver(I)] bis(trifluoromethanesulfonate)
CID 139080008
Hexasilver;bis(4,5,10,11,16,17-hexapyridin-2-yl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene);hexakis(trifluoromethanesulfonate);hexahydrate
CID 139089119

Frequently Asked Questions

What is the IUPAC name of tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide?
The IUPAC name of tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide (CID 139146682) is tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide.
What is the SMILES notation for tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide?
The canonical SMILES for tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide 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].[OH-].[OH-].[OH-].[OH-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide?
The InChIKey is SULAZYUZVPXYDA-UHFFFAOYSA-F. The full InChI is InChI=1S/4C10H8N2.4CHF3O3S.4Cu.4H2O/c4*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*2-1(3,4)8(5,6)7;;;;;;;;/h4*1-8H;4*(H,5,6,7);;;;;4*1H2/q;;;;;;;;4*+2;;;;/p-8.
What are the key properties of tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide?
tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide has a molecular weight of 1543.24 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;tetrakis(2-pyridin-2-ylpyridine);tetrakis(trifluoromethanesulfonate);tetrahydroxide is sourced from PubChem (CID 139146682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).