octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate

C72H72Cl4Cu8N12O40 — CID 139134227

IUPACoctacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.O.O.O.Oc1ccccn1.Oc1ccccn1.Oc1ccccn1.Oc1ccccn1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C11H8N2O2.4C5H5NO.4C2H4O2.4ClHO4.8Cu.4H2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*7-5-3-1-2-4-6-5;4*1-2(3)4;4*2-1(3,4)5;;;;;;;;;;;;/h4*1-8H;4*1-4H,(H,6,7);4*1H3,(H,3,4);4*(H,2,3,4,5);;;;;;;;;4*1H2/q4*-2;;;;;;;;;;;;;8*+2;;;;/p-8
InChIKeyICJDRJPDTUZXRA-UHFFFAOYSA-F
MW2395.59 g/mol
LogP-26.58
Rot. Bonds8

About octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate

octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate (PubChem CID 139134227) has the molecular formula C72H72Cl4Cu8N12O40 and a molecular weight of 2395.59 g/mol. Its IUPAC name is octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate.

Molecular Properties

Compound Nameoctacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate
PubChem CID139134227
Molecular FormulaC72H72Cl4Cu8N12O40
Molecular Weight2395.59 g/mol
Exact Mass2387.71
IUPAC Nameoctacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.O.O.O.Oc1ccccn1.Oc1ccccn1.Oc1ccccn1.Oc1ccccn1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C11H8N2O2.4C5H5NO.4C2H4O2.4ClHO4.8Cu.4H2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*7-5-3-1-2-4-6-5;4*1-2(3)4;4*2-1(3,4)5;;;;;;;;;;;;/h4*1-8H;4*1-4H,(H,6,7);4*1H3,(H,3,4);4*(H,2,3,4,5);;;;;;;;;4*1H2/q4*-2;;;;;;;;;;;;;8*+2;;;;/p-8
InChIKeyICJDRJPDTUZXRA-UHFFFAOYSA-F
XLogP-26.58
TPSA1075.56 Ų
H-Bond Donors4
H-Bond Acceptors48
Rotatable Bonds8
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002395.59
LogP ≤ 5-26.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

Analyze octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate with MolForge

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Related Compounds

Bis(di-2-pyridyl-1-hydroxymethoxy)cobalt(III) Perchlorate Trihydrate
CID 139055892
bis(di-2-pyridylmethanediol-N,N')iron(III) nitrate dihydrate
CID 139065552
Hexasilver;hexakis(6-pyridin-2-ylpyridin-2-olate);octadecahydrate
CID 139129372
Octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate
CID 139159160
Bis(manganese(2+));bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate;dihydrate
CID 139161442
Bis(cadmium(2+));methanol;bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate
CID 139161444
Cobalt(3+);bis(hydroxy(dipyridin-2-yl)methanolate);perchlorate;dihydrate
CID 139173523
Dioxidanium;tetrakis(cobalt(2+));tetrakis(hydroxy(dipyridin-2-yl)methanolate);diacetate;diperchlorate
CID 168333399
Dioxidanium;tetrakis(cobalt(2+));tetrakis(hydroxy(dipyridin-2-yl)methanolate);diacetate;dichlorate
CID 168333495
Tetrakis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+));triacetate;chlorate;undecahydrate
CID 168333498
Tetrakis(hydroxy(dipyridin-2-yl)methanolate);tetrakis(nickel(2+));triacetate;perchlorate;undecahydrate
CID 168333499
Heptakis(1-hydroxypyridin-1-ium-2-ol);plutonium;perchlorate;dihydrate
CID 57404092

Frequently Asked Questions

What is the IUPAC name of octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate?
The IUPAC name of octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate (CID 139134227) is octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate.
What is the SMILES notation for octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate?
The canonical SMILES for octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O.O.O.O.Oc1ccccn1.Oc1ccccn1.Oc1ccccn1.Oc1ccccn1.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate?
The InChIKey is ICJDRJPDTUZXRA-UHFFFAOYSA-F. The full InChI is InChI=1S/4C11H8N2O2.4C5H5NO.4C2H4O2.4ClHO4.8Cu.4H2O/c4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*7-5-3-1-2-4-6-5;4*1-2(3)4;4*2-1(3,4)5;;;;;;;;;;;;/h4*1-8H;4*1-4H,(H,6,7);4*1H3,(H,3,4);4*(H,2,3,4,5);;;;;;;;;4*1H2/q4*-2;;;;;;;;;;;;;8*+2;;;;/p-8.
What are the key properties of octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate?
octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate has a molecular weight of 2395.59 g/mol, XLogP of -26.58, 8 rotatable bonds, 4 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for octacopper;tetrakis(dipyridin-2-ylmethanediolate);tetrakis(pyridin-2-ol);tetraacetate;tetraperchlorate;tetrahydrate is sourced from PubChem (CID 139134227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).