octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate

C84H88Cl4Cu8N36O44 — CID 139130125

IUPACoctacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate
SMILESC/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.O.O.O.O.O.O.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C21H18ClN7O2.8Cu.8NO3.12H2O/c4*1-13(16-7-3-5-9-23-16)26-28-20(30)18-11-15(22)12-19(25-18)21(31)29-27-14(2)17-8-4-6-10-24-17;;;;;;;;;8*2-1(3)4;;;;;;;;;;;;/h4*3-12H,1-2H3,(H,28,30)(H,29,31);;;;;;;;;;;;;;;;;12*1H2/q;;;;8*+2;8*-1;;;;;;;;;;;;/p-8/b4*26-13+,27-14+;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyCLUVEUQKWRLWAA-DKWCHMIASA-F
MW2956.02 g/mol
LogP-5.48
Rot. Bonds24

About octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate

octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate (PubChem CID 139130125) has the molecular formula C84H88Cl4Cu8N36O44 and a molecular weight of 2956.02 g/mol. Its IUPAC name is octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate.

Molecular Properties

Compound Nameoctacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate
PubChem CID139130125
Molecular FormulaC84H88Cl4Cu8N36O44
Molecular Weight2956.02 g/mol
Exact Mass2947.89
IUPAC Nameoctacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate
SMILESC/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.O.O.O.O.O.O.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/4C21H18ClN7O2.8Cu.8NO3.12H2O/c4*1-13(16-7-3-5-9-23-16)26-28-20(30)18-11-15(22)12-19(25-18)21(31)29-27-14(2)17-8-4-6-10-24-17;;;;;;;;;8*2-1(3)4;;;;;;;;;;;;/h4*3-12H,1-2H3,(H,28,30)(H,29,31);;;;;;;;;;;;;;;;;12*1H2/q;;;;8*+2;8*-1;;;;;;;;;;;;/p-8/b4*26-13+,27-14+;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyCLUVEUQKWRLWAA-DKWCHMIASA-F
XLogP-5.48
TPSA1444.52 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds24
Heavy Atoms176
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002956.02
LogP ≤ 5-5.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate with MolForge

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Related Compounds

tetracopper;tetrakis((NE,2Z)-N-(1-pyridin-2-ylethylidene)pyridine-2-carbohydrazonate);tetranitrate;dihydrate
CID 139130329
tricopper;trioxidanium;(N2E,N6E,2Z,6Z)-2-N,6-N-bis(pyridin-2-ylmethylidene)pyridine-2,6-dicarbohydrazonate;tetranitrate;hydrate
CID 168348476

Frequently Asked Questions

What is the IUPAC name of octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate?
The IUPAC name of octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate (CID 139130125) is octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate.
What is the SMILES notation for octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate?
The canonical SMILES for octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate is C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.C/C(=N\N=C(/[O-])c1cc(Cl)cc(/C([O-])=N/N=C(\C)c2ccccn2)n1)c1ccccn1.O.O.O.O.O.O.O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate?
The InChIKey is CLUVEUQKWRLWAA-DKWCHMIASA-F. The full InChI is InChI=1S/4C21H18ClN7O2.8Cu.8NO3.12H2O/c4*1-13(16-7-3-5-9-23-16)26-28-20(30)18-11-15(22)12-19(25-18)21(31)29-27-14(2)17-8-4-6-10-24-17;;;;;;;;;8*2-1(3)4;;;;;;;;;;;;/h4*3-12H,1-2H3,(H,28,30)(H,29,31);;;;;;;;;;;;;;;;;12*1H2/q;;;;8*+2;8*-1;;;;;;;;;;;;/p-8/b4*26-13+,27-14+;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate?
octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate has a molecular weight of 2956.02 g/mol, XLogP of -5.48, 24 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for octacopper;tetrakis((N2E,N6E,2Z,6Z)-4-chloro-2-N,6-N-bis(1-pyridin-2-ylethylidene)pyridine-2,6-dicarbohydrazonate);octanitrate;dodecahydrate is sourced from PubChem (CID 139130125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).