hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate

C72H64Cl4Cu6N16O28 — CID 139156316

About hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate

hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate (PubChem CID 139156316) has the molecular formula C72H64Cl4Cu6N16O28 and a molecular weight of 2124.48 g/mol. Its IUPAC name is hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate.

Molecular Properties

• Compound Name: hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate
• PubChem CID: 139156316
• Molecular Formula: C72H64Cl4Cu6N16O28
• Molecular Weight: 2124.48 g/mol
• Exact Mass: 2117.86
• IUPAC Name: hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate
• SMILES: COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.N#C[N-]C([O-])(c1ccccn1)c1ccccn1.N#C[N-]C([O-])(c1ccccn1)c1ccccn1.O.O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/2C12H8N4O.4C12H11N2O2.4ClHO4.6Cu.2H2O/c2*13-9-16-12(17,10-5-1-3-7-14-10)11-6-2-4-8-15-11;4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*2-1(3,4)5;;;;;;;;/h2*1-8H;4*2-9H,1H3;4*(H,2,3,4,5);;;;;;;2*1H2/q2*-2;4*-1;;;;;6*+2;;/p-4
• InChIKey: LQMMTDVNLIGHFL-UHFFFAOYSA-J
• XLogP: -16.17
• TPSA: 837.70 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 18
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2124.48
LogP ≤ 5	-16.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate?

The IUPAC name of hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate (CID 139156316) is hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate.

What is the SMILES notation for hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate?

The canonical SMILES for hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate is COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.N#C[N-]C([O-])(c1ccccn1)c1ccccn1.N#C[N-]C([O-])(c1ccccn1)c1ccccn1.O.O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[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 hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate?

The InChIKey is LQMMTDVNLIGHFL-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N4O.4C12H11N2O2.4ClHO4.6Cu.2H2O/c2*13-9-16-12(17,10-5-1-3-7-14-10)11-6-2-4-8-15-11;4*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*2-1(3,4)5;;;;;;;;/h2*1-8H;4*2-9H,1H3;4*(H,2,3,4,5);;;;;;;2*1H2/q2*-2;4*-1;;;;;6*+2;;/p-4.

What are the key properties of hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate?

hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate has a molecular weight of 2124.48 g/mol, XLogP of -16.17, 18 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate is sourced from PubChem (CID 139156316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).