dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate

C24H22Cu2F6N4O10S2 — CID 139197159

IUPACdicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate
SMILESCC(=O)[O-].O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[OH-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.C2H4O2.2CHF3O3S.2Cu.2H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2(3)4;2*2-1(3,4)8(5,6)7;;;;/h2*1-8H;1H3,(H,3,4);2*(H,5,6,7);;;2*1H2/q;;;;;2*+2;;/p-4
InChIKeyJLZCHLNKXPIPJB-UHFFFAOYSA-J
MW831.67 g/mol
LogP2.14
Rot. Bonds2

About dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate

dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate (PubChem CID 139197159) has the molecular formula C24H22Cu2F6N4O10S2 and a molecular weight of 831.67 g/mol. Its IUPAC name is dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate.

Molecular Properties

Compound Namedicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate
PubChem CID139197159
Molecular FormulaC24H22Cu2F6N4O10S2
Molecular Weight831.67 g/mol
Exact Mass829.93
IUPAC Namedicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate
SMILESCC(=O)[O-].O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[OH-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.C2H4O2.2CHF3O3S.2Cu.2H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2(3)4;2*2-1(3,4)8(5,6)7;;;;/h2*1-8H;1H3,(H,3,4);2*(H,5,6,7);;;2*1H2/q;;;;;2*+2;;/p-4
InChIKeyJLZCHLNKXPIPJB-UHFFFAOYSA-J
XLogP2.14
TPSA267.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.67
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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(palladium);bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydrate
CID 135085357
Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
Cobalt(2+);2-pyridin-2-yl-6-[3-(6-pyridin-2-yl-2-pyridinyl)propyl]pyridine;bis(trifluoromethanesulfonate)
CID 139042189
[Cu(bpy2py))2OTf*2CH3CN
CID 139042424
[Zn(bpy2py)OTf)OTf*CH3CN
CID 139042425
Acetonitrile;antimony(3+);bis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);tris(trifluoromethanesulfonate)
CID 139046316
ZINC;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate)
CID 139048111
bis(2,2'-bipyridyl)-trifluoroacetato-mercury(II)
CID 139055461
di-mu-trifluoroacetato-mu~3~-oxo-bis[(2,2'-bipyridine-kappa^2^N,N')(trifluoroacetato-kappaO)iron(III)]
CID 139058954
Bis(2,2'-bipyridine-kappa^2^N,N')copper(I) trifluoromethanesulfonate
CID 139069240

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate?
The IUPAC name of dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate (CID 139197159) is dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate.
What is the SMILES notation for dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate?
The canonical SMILES for dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate is CC(=O)[O-].O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[OH-].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate?
The InChIKey is JLZCHLNKXPIPJB-UHFFFAOYSA-J. The full InChI is InChI=1S/2C10H8N2.C2H4O2.2CHF3O3S.2Cu.2H2O/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2(3)4;2*2-1(3,4)8(5,6)7;;;;/h2*1-8H;1H3,(H,3,4);2*(H,5,6,7);;;2*1H2/q;;;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate?
dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate has a molecular weight of 831.67 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);acetate;hydroxide;hydrate is sourced from PubChem (CID 139197159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).