dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate

C29H32Cu2F6N4O10S2 — CID 139197163

IUPACdicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate
SMILESCCC(=O)[O-].Cc1ccc(-c2ccc(C)cn2)nc1.Cc1ccc(-c2ccc(C)cn2)nc1.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[OH-]
InChIInChI=1S/2C12H12N2.C3H6O2.2CHF3O3S.2Cu.2H2O/c2*1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12;1-2-3(4)5;2*2-1(3,4)8(5,6)7;;;;/h2*3-8H,1-2H3;2H2,1H3,(H,4,5);2*(H,5,6,7);;;2*1H2/q;;;;;2*+2;;/p-4
InChIKeyBJQKLWBXTOQOAV-UHFFFAOYSA-J
MW901.81 g/mol
LogP3.76
Rot. Bonds3

About dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate

dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate (PubChem CID 139197163) has the molecular formula C29H32Cu2F6N4O10S2 and a molecular weight of 901.81 g/mol. Its IUPAC name is dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate.

Molecular Properties

Compound Namedicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate
PubChem CID139197163
Molecular FormulaC29H32Cu2F6N4O10S2
Molecular Weight901.81 g/mol
Exact Mass900.01
IUPAC Namedicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate
SMILESCCC(=O)[O-].Cc1ccc(-c2ccc(C)cn2)nc1.Cc1ccc(-c2ccc(C)cn2)nc1.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[OH-]
InChIInChI=1S/2C12H12N2.C3H6O2.2CHF3O3S.2Cu.2H2O/c2*1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12;1-2-3(4)5;2*2-1(3,4)8(5,6)7;;;;/h2*3-8H,1-2H3;2H2,1H3,(H,4,5);2*(H,5,6,7);;;2*1H2/q;;;;;2*+2;;/p-4
InChIKeyBJQKLWBXTOQOAV-UHFFFAOYSA-J
XLogP3.76
TPSA267.59 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.81
LogP ≤ 53.76
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

Bis(palladium(2+));bis(2-pyridin-2-ylpyridine);bis(trifluoromethanesulfonate);dihydroxide
CID 139039543
[Co(bpy(PYCF3)2)(MeCN)(OTf)](OTf)
CID 139042186
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
[Co(bpy2pyCF3)OTf)OTf*5CH3CN
CID 139042426
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
Bis(2,2'-bipyridine-kappa^2^N,N')(carbonato-kappa^2^O,O')cobalt(III) trifluoromethanesulfonate
CID 139072585

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate?
The IUPAC name of dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate (CID 139197163) is dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate.
What is the SMILES notation for dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate?
The canonical SMILES for dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate is CCC(=O)[O-].Cc1ccc(-c2ccc(C)cn2)nc1.Cc1ccc(-c2ccc(C)cn2)nc1.O.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Cu+2].[Cu+2].[OH-].
What is the InChIKey of dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate?
The InChIKey is BJQKLWBXTOQOAV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H12N2.C3H6O2.2CHF3O3S.2Cu.2H2O/c2*1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12;1-2-3(4)5;2*2-1(3,4)8(5,6)7;;;;/h2*3-8H,1-2H3;2H2,1H3,(H,4,5);2*(H,5,6,7);;;2*1H2/q;;;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate?
dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate has a molecular weight of 901.81 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);propanoate;bis(trifluoromethanesulfonate);hydroxide;hydrate is sourced from PubChem (CID 139197163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).