Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate

C₇₆H₉₄Cl₄Cu₈N₂₂O₂₈ — CID 139130588

About Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate

Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate (PubChem CID 139130588) has the molecular formula C₇₆H₉₄Cl₄Cu₈N₂₂O₂₈ and a molecular weight of 2413.89 g/mol. Its IUPAC name is octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate.

Molecular Properties

• Compound Name: Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate
• PubChem CID: 139130588
• Molecular Formula: C₇₆H₉₄Cl₄Cu₈N₂₂O₂₈
• Molecular Weight: 2413.89 g/mol
• Exact Mass: 2405.97
• IUPAC Name: octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate
• SMILES: C/C([O-])=N/Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Cu+2].[Cu+2].[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-].[OH-].[OH-].[OH-].[OH-]
• InChI: InChI=1S/8C8H10N2O.6C2H3N.4ClHO4.8Cu.4H2O/c8*1-7(11)10-6-8-4-2-3-5-9-8;6*1-2-3;4*2-1(3,4)5;;;;;;;;;;;;/h8*2-5H,6H2,1H3,(H,10,11);6*1H3;4*(H,2,3,4,5);;;;;;;;;4*1H2/q;;;;;;;;;;;;;;;;;;8*+2;;;;/p-16
• InChIKey: SXLKMMDCHLSCSM-UHFFFAOYSA-A
• XLogP: -13.69
• TPSA: 1018.18 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 16
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2413.89
LogP ≤ 5	-13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate?

The IUPAC name of Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate (CID 139130588) is octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate.

What is the SMILES notation for Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate?

The canonical SMILES for Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate is C/C([O-])=N/Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.C/C([O-])=N\Cc1ccccn1.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Cu+2].[Cu+2].[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-].[OH-].[OH-].[OH-].[OH-].

What is the InChIKey of Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate?

The InChIKey is SXLKMMDCHLSCSM-UHFFFAOYSA-A. The full InChI is InChI=1S/8C8H10N2O.6C2H3N.4ClHO4.8Cu.4H2O/c8*1-7(11)10-6-8-4-2-3-5-9-8;6*1-2-3;4*2-1(3,4)5;;;;;;;;;;;;/h8*2-5H,6H2,1H3,(H,10,11);6*1H3;4*(H,2,3,4,5);;;;;;;;;4*1H2/q;;;;;;;;;;;;;;;;;;8*+2;;;;/p-16.

What are the key properties of Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate?

Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate has a molecular weight of 2413.89 g/mol, XLogP of -13.69, 16 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for Octacopper;hexakis(acetonitrile);octakis(N-(pyridin-2-ylmethyl)ethanimidate);tetrahydroxide;tetraperchlorate is sourced from PubChem (CID 139130588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139130588 — identifiers, structure, computed properties (public domain)

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