octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate

C60H66Cl2Cu8N8O28 — CID 139159160

IUPACoctacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/8C6H6NO.6C2H4O2.2ClHO4.8Cu/c8*8-5-6-3-1-2-4-7-6;6*1-2(3)4;2*2-1(3,4)5;;;;;;;;/h8*1-4H,5H2;6*1H3,(H,3,4);2*(H,2,3,4,5);;;;;;;;/q8*-1;;;;;;;;;8*+2/p-8
InChIKeyGFUVRULREXEZQM-UHFFFAOYSA-F
MW1926.49 g/mol
LogP-17.46
Rot. Bonds8

About octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate

octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate (PubChem CID 139159160) has the molecular formula C60H66Cl2Cu8N8O28 and a molecular weight of 1926.49 g/mol. Its IUPAC name is octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate.

Molecular Properties

Compound Nameoctacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate
PubChem CID139159160
Molecular FormulaC60H66Cl2Cu8N8O28
Molecular Weight1926.49 g/mol
Exact Mass1919.77
IUPAC Nameoctacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/8C6H6NO.6C2H4O2.2ClHO4.8Cu/c8*8-5-6-3-1-2-4-7-6;6*1-2(3)4;2*2-1(3,4)5;;;;;;;;/h8*1-4H,5H2;6*1H3,(H,3,4);2*(H,2,3,4,5);;;;;;;;/q8*-1;;;;;;;;;8*+2/p-8
InChIKeyGFUVRULREXEZQM-UHFFFAOYSA-F
XLogP-17.46
TPSA712.86 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds8
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001926.49
LogP ≤ 5-17.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

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Frequently Asked Questions

What is the IUPAC name of octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate?
The IUPAC name of octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate (CID 139159160) is octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate.
What is the SMILES notation for octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate?
The canonical SMILES for octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate?
The InChIKey is GFUVRULREXEZQM-UHFFFAOYSA-F. The full InChI is InChI=1S/8C6H6NO.6C2H4O2.2ClHO4.8Cu/c8*8-5-6-3-1-2-4-7-6;6*1-2(3)4;2*2-1(3,4)5;;;;;;;;/h8*1-4H,5H2;6*1H3,(H,3,4);2*(H,2,3,4,5);;;;;;;;/q8*-1;;;;;;;;;8*+2/p-8.
What are the key properties of octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate?
octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate has a molecular weight of 1926.49 g/mol, XLogP of -17.46, 8 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate is sourced from PubChem (CID 139159160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).