dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate

C26H30Cl2Cu2N4O12 — CID 139197162

IUPACdicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate
SMILESCC(=O)[O-].Cc1ccc(-c2ccc(C)cn2)nc1.Cc1ccc(-c2ccc(C)cn2)nc1.O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-]
InChIInChI=1S/2C12H12N2.C2H4O2.2ClHO4.2Cu.2H2O/c2*1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12;1-2(3)4;2*2-1(3,4)5;;;;/h2*3-8H,1-2H3;1H3,(H,3,4);2*(H,2,3,4,5);;;2*1H2/q;;;;;2*+2;;/p-4
InChIKeyZUDFFNSCIUBSGF-UHFFFAOYSA-J
MW788.54 g/mol
LogP-6.24
Rot. Bonds2

About dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate

dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate (PubChem CID 139197162) has the molecular formula C26H30Cl2Cu2N4O12 and a molecular weight of 788.54 g/mol. Its IUPAC name is dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate.

Molecular Properties

Compound Namedicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate
PubChem CID139197162
Molecular FormulaC26H30Cl2Cu2N4O12
Molecular Weight788.54 g/mol
Exact Mass785.98
IUPAC Namedicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate
SMILESCC(=O)[O-].Cc1ccc(-c2ccc(C)cn2)nc1.Cc1ccc(-c2ccc(C)cn2)nc1.O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-]
InChIInChI=1S/2C12H12N2.C2H4O2.2ClHO4.2Cu.2H2O/c2*1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12;1-2(3)4;2*2-1(3,4)5;;;;/h2*3-8H,1-2H3;1H3,(H,3,4);2*(H,2,3,4,5);;;2*1H2/q;;;;;2*+2;;/p-4
InChIKeyZUDFFNSCIUBSGF-UHFFFAOYSA-J
XLogP-6.24
TPSA337.67 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.54
LogP ≤ 5-6.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate?
The IUPAC name of dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate (CID 139197162) is dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate.
What is the SMILES notation for dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate?
The canonical SMILES for dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate is CC(=O)[O-].Cc1ccc(-c2ccc(C)cn2)nc1.Cc1ccc(-c2ccc(C)cn2)nc1.O.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].
What is the InChIKey of dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate?
The InChIKey is ZUDFFNSCIUBSGF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H12N2.C2H4O2.2ClHO4.2Cu.2H2O/c2*1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12;1-2(3)4;2*2-1(3,4)5;;;;/h2*3-8H,1-2H3;1H3,(H,3,4);2*(H,2,3,4,5);;;2*1H2/q;;;;;2*+2;;/p-4.
What are the key properties of dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate?
dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate has a molecular weight of 788.54 g/mol, XLogP of -6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(5-methyl-2-(5-methyl-2-pyridinyl)pyridine);acetate;hydroxide;diperchlorate;hydrate is sourced from PubChem (CID 139197162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).