copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate

C26H34CuN4O12 — CID 139065937

IUPACcopper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate
SMILESCC(=O)[O-].CC(=O)[O-].O.O.O.O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C2H4O2.Cu.4H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2(3)4;;;;;/h2*1-8,14-15H;2*1H3,(H,3,4);;4*1H2/q;;;;+2;;;;/p-2
InChIKeyMTDJBDAXUZIEBV-UHFFFAOYSA-L
MW658.12 g/mol
LogP-4.46
Rot. Bonds4

About copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate

copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate (PubChem CID 139065937) has the molecular formula C26H34CuN4O12 and a molecular weight of 658.12 g/mol. Its IUPAC name is copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate.

Molecular Properties

Compound Namecopper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate
PubChem CID139065937
Molecular FormulaC26H34CuN4O12
Molecular Weight658.12 g/mol
Exact Mass657.15
IUPAC Namecopper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate
SMILESCC(=O)[O-].CC(=O)[O-].O.O.O.O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2]
InChIInChI=1S/2C11H10N2O2.2C2H4O2.Cu.4H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2(3)4;;;;;/h2*1-8,14-15H;2*1H3,(H,3,4);;4*1H2/q;;;;+2;;;;/p-2
InChIKeyMTDJBDAXUZIEBV-UHFFFAOYSA-L
XLogP-4.46
TPSA338.74 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.12
LogP ≤ 5-4.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 139076627
bis(dipyridin-2-ylmethanediol);nickel(2+);dibenzoate
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dicopper;bis(pyridine-2-carbonitrile);tetraacetate
CID 139086400
copper;2,6-dipyridin-2-ylpyridine;diacetate;hydrate
CID 139207056
1-hydroxy-1-phenyl-1-pyridin-2-ylpropan-2-one
CID 142148920
acetic acid;2-(1,1-difluoroethyl)pyridine
CID 174788262
[2-[3,5-bis[2-[oxido(dipyridin-2-yl)methyl]phenyl]phenyl]phenyl]-dipyridin-2-ylmethanolate;tris(manganese(2+));triacetate
CID 139181791
3,6-bis(2-pyridin-2-ylpropan-2-yl)pyridazine
CID 143616932
CID 162723245
CID 162723245
2-hydroxy-3-methyl-2-pyridin-2-ylbutanoic acid
CID 83698678
3-(4-chlorophenyl)-3-hydroxy-3-pyridin-2-ylpropanoate
CID 23062220
dichloro(pyridin-2-yl)methanol;zirconium
CID 174374690

Frequently Asked Questions

What is the IUPAC name of copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate?
The IUPAC name of copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate (CID 139065937) is copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate.
What is the SMILES notation for copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate?
The canonical SMILES for copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate is CC(=O)[O-].CC(=O)[O-].O.O.O.O.OC(O)(c1ccccn1)c1ccccn1.OC(O)(c1ccccn1)c1ccccn1.[Cu+2].
What is the InChIKey of copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate?
The InChIKey is MTDJBDAXUZIEBV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H10N2O2.2C2H4O2.Cu.4H2O/c2*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;2*1-2(3)4;;;;;/h2*1-8,14-15H;2*1H3,(H,3,4);;4*1H2/q;;;;+2;;;;/p-2.
What are the key properties of copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate?
copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate has a molecular weight of 658.12 g/mol, XLogP of -4.46, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis(dipyridin-2-ylmethanediol);diacetate;tetrahydrate is sourced from PubChem (CID 139065937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).