copper;barium(2+);hexakis(hexanoate);nickel(2+)

C36H66BaCuNiO12 — CID 173440852

IUPACcopper;barium(2+);hexakis(hexanoate);nickel(2+)
SMILESCCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].[Ba+2].[Cu+2].[Ni+2]
InChIInChI=1S/6C6H12O2.Ba.Cu.Ni/c6*1-2-3-4-5-6(7)8;;;/h6*2-5H2,1H3,(H,7,8);;;/q;;;;;;3*+2/p-6
InChIKeyVGYAPXRGBPWICQ-UHFFFAOYSA-H
MW950.48 g/mol
LogP1.51
Rot. Bonds24

About copper;barium(2+);hexakis(hexanoate);nickel(2+)

copper;barium(2+);hexakis(hexanoate);nickel(2+) (PubChem CID 173440852) has the molecular formula C36H66BaCuNiO12 and a molecular weight of 950.48 g/mol. Its IUPAC name is copper;barium(2+);hexakis(hexanoate);nickel(2+).

Molecular Properties

Compound Namecopper;barium(2+);hexakis(hexanoate);nickel(2+)
PubChem CID173440852
Molecular FormulaC36H66BaCuNiO12
Molecular Weight950.48 g/mol
Exact Mass949.23
IUPAC Namecopper;barium(2+);hexakis(hexanoate);nickel(2+)
SMILESCCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].[Ba+2].[Cu+2].[Ni+2]
InChIInChI=1S/6C6H12O2.Ba.Cu.Ni/c6*1-2-3-4-5-6(7)8;;;/h6*2-5H2,1H3,(H,7,8);;;/q;;;;;;3*+2/p-6
InChIKeyVGYAPXRGBPWICQ-UHFFFAOYSA-H
XLogP1.51
TPSA240.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.48
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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octadecanoate dihydroxide
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CID 6451429
bis(chromium(3+));tetradecanoate;pentahydroxide
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copper;copper;bis(octadecanoate)
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dodecanoate;indium(3+);dihydroxide
CID 157264828
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
calcium;zinc;barium(2+);hexakis(octadecanoate)
CID 173338441
calcium;hexadecanoate;octadecanoate
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Frequently Asked Questions

What is the IUPAC name of copper;barium(2+);hexakis(hexanoate);nickel(2+)?
The IUPAC name of copper;barium(2+);hexakis(hexanoate);nickel(2+) (CID 173440852) is copper;barium(2+);hexakis(hexanoate);nickel(2+).
What is the SMILES notation for copper;barium(2+);hexakis(hexanoate);nickel(2+)?
The canonical SMILES for copper;barium(2+);hexakis(hexanoate);nickel(2+) is CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].CCCCCC(=O)[O-].[Ba+2].[Cu+2].[Ni+2].
What is the InChIKey of copper;barium(2+);hexakis(hexanoate);nickel(2+)?
The InChIKey is VGYAPXRGBPWICQ-UHFFFAOYSA-H. The full InChI is InChI=1S/6C6H12O2.Ba.Cu.Ni/c6*1-2-3-4-5-6(7)8;;;/h6*2-5H2,1H3,(H,7,8);;;/q;;;;;;3*+2/p-6.
What are the key properties of copper;barium(2+);hexakis(hexanoate);nickel(2+)?
copper;barium(2+);hexakis(hexanoate);nickel(2+) has a molecular weight of 950.48 g/mol, XLogP of 1.51, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for copper;barium(2+);hexakis(hexanoate);nickel(2+) is sourced from PubChem (CID 173440852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).