Dataset

C30H16Cu6O22

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/3C9H6O6.2C2H4O2.6Cu/c310-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;21-2(3)4;;;;;;/h31-3H,(H,10,11)(H,12,13)(H,14,15);21H3,(H,3,4);;;;;;/q;;;;;;5*+1/p-7, and canonical SMILES descriptor[cheminf_000007]: [O-]C(=O)C.[O-]C(=O)C.[Cu][Cu]OC(=O)c1cc(cc(c1)C(=O)O[Cu][Cu]OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O)C(=O)O[Cu][Cu]OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O, and by the IUPAC name[cheminf_000107]: .

  The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

  The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-39515

  The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
  Melting point descriptor[CHEMINF_000256]: 
  Boiling point descriptor[CHEMINF_000257]: 
  Refractive index descriptor[CHEMINF_000253]:

  The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

    CHMO:0000156 | X-ray diffraction (XRD)

    CHMO:0000225 | spectroscopic ellipsometry (SE)

  The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

  Used ontologies:
  CHEBI - Chemical Entities of Biological Interest
  CHEMINF - chemical information ontology (information entities about chemical entities)
  CHMO - Chemical Methods Ontology
  OBI - Ontology for Biomedical Investigations

Chemical Info

molecular Image
InChI InChI=1S/3C9H6O6.2C2H4O2.6Cu/c3*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-2(3)4;;;;;;/h3*1-3H,(H,10,11)(H,12,13)(H,14,15);2*1H3,(H,3,4);;;;;;/q;;;;;;5*+1/p-7
SMILES CC(=O)O.CC(=O)O.O=C([O-])c1cc(C(=O)O)cc(C(=O)O)c1.O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1.O=C([O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1.[Cu+].[Cu+].[Cu+].[Cu+].[Cu+].[Cu]
InChI Key IHUUETIJADXDFP-UHFFFAOYSA-G
Molecular Formula C31H19Cu6O22-2

Data and Resources

Related Resources

Metadata Information

Field Value
DOI
License URL
Source
Version
Author Pilz, Lena
Maintainer chemotion-repository
Language en
MetadataCreated 2024-03-16T09:57:41.888221
MetadataModified 2024-03-16T09:57:41.888226
MetadataPublished
Field Value
Measurement Technique
Measurement Variables