tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate

C28H38Cl2Cu4N4O24 — CID 139159162

IUPACtetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate
SMILESCC(=O)[O-].CC(=O)[O-].O.O.O.O.O=O.O=O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C6H6NO.2C2H4O2.2ClHO4.4Cu.2O2.4H2O/c4*8-5-6-3-1-2-4-7-6;2*1-2(3)4;2*2-1(3,4)5;;;;;2*1-2;;;;/h4*1-4H,5H2;2*1H3,(H,3,4);2*(H,2,3,4,5);;;;;;;4*1H2/q4*-1;;;;;4*+2;;;;;;/p-4
InChIKeyKIRPEPYWKKFEAU-UHFFFAOYSA-J
MW1139.71 g/mol
LogP-15.41
Rot. Bonds4

About tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate

tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate (PubChem CID 139159162) has the molecular formula C28H38Cl2Cu4N4O24 and a molecular weight of 1139.71 g/mol. Its IUPAC name is tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate.

Molecular Properties

Compound Nametetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate
PubChem CID139159162
Molecular FormulaC28H38Cl2Cu4N4O24
Molecular Weight1139.71 g/mol
Exact Mass1135.84
IUPAC Nametetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate
SMILESCC(=O)[O-].CC(=O)[O-].O.O.O.O.O=O.O=O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C6H6NO.2C2H4O2.2ClHO4.4Cu.2O2.4H2O/c4*8-5-6-3-1-2-4-7-6;2*1-2(3)4;2*2-1(3,4)5;;;;;2*1-2;;;;/h4*1-4H,5H2;2*1H3,(H,3,4);2*(H,2,3,4,5);;;;;;;4*1H2/q4*-1;;;;;4*+2;;;;;;/p-4
InChIKeyKIRPEPYWKKFEAU-UHFFFAOYSA-J
XLogP-15.41
TPSA602.82 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.71
LogP ≤ 5-15.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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Frequently Asked Questions

What is the IUPAC name of tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate?
The IUPAC name of tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate (CID 139159162) is tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate.
What is the SMILES notation for tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate?
The canonical SMILES for tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate is CC(=O)[O-].CC(=O)[O-].O.O.O.O.O=O.O=O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[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 tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate?
The InChIKey is KIRPEPYWKKFEAU-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H6NO.2C2H4O2.2ClHO4.4Cu.2O2.4H2O/c4*8-5-6-3-1-2-4-7-6;2*1-2(3)4;2*2-1(3,4)5;;;;;2*1-2;;;;/h4*1-4H,5H2;2*1H3,(H,3,4);2*(H,2,3,4,5);;;;;;;4*1H2/q4*-1;;;;;4*+2;;;;;;/p-4.
What are the key properties of tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate?
tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate has a molecular weight of 1139.71 g/mol, XLogP of -15.41, 4 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;molecular oxygen;tetrakis(pyridin-2-ylmethanolate);diacetate;diperchlorate;tetrahydrate is sourced from PubChem (CID 139159162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).