heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate

C54H66Co7N8O24 — CID 139158186

IUPACheptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate
SMILESC/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/6C9H11NO2.7Co.2NO3.6H2O/c6*1-10-6-7-4-3-5-8(12-2)9(7)11;;;;;;;;2*2-1(3)4;;;;;;/h6*3-6,11H,1-2H3;;;;;;;;;;6*1H2/q;;;;;;7*+2;2*-1;;;;;;/p-12/b6*10-6+;;;;;;;;;;;;;;;
InChIKeyREERYNNVZNCBDY-LEVXLWGFSA-B
MW1623.68 g/mol
LogP3.35
Rot. Bonds12

About heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate

heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate (PubChem CID 139158186) has the molecular formula C54H66Co7N8O24 and a molecular weight of 1623.68 g/mol. Its IUPAC name is heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate.

Molecular Properties

Compound Nameheptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate
PubChem CID139158186
Molecular FormulaC54H66Co7N8O24
Molecular Weight1623.68 g/mol
Exact Mass1622.95
IUPAC Nameheptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate
SMILESC/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-]
InChIInChI=1S/6C9H11NO2.7Co.2NO3.6H2O/c6*1-10-6-7-4-3-5-8(12-2)9(7)11;;;;;;;;2*2-1(3)4;;;;;;/h6*3-6,11H,1-2H3;;;;;;;;;;6*1H2/q;;;;;;7*+2;2*-1;;;;;;/p-12/b6*10-6+;;;;;;;;;;;;;;;
InChIKeyREERYNNVZNCBDY-LEVXLWGFSA-B
XLogP3.35
TPSA580.30 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001623.68
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

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Related Compounds

lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
CID 139075236
bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate
CID 139116350
dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
CID 139167142
cobalt(2+);bis(2-(cyclohexyliminomethyl)-6-methoxyphenolate)
CID 139206912
2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate;bis(N,N-dimethylformamide);dysprosium(3+);dinitrate
CID 139158912
copper bis(2-(cyclopentyliminomethyl)-6-methoxyphenolate)
CID 139072232
zinc bis(2-(2-hydroxyethyliminomethyl)-6-methoxyphenolate)
CID 139072510
methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate
CID 139045398
copper;2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;terbium(3+);trinitrate
CID 139036889
zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate
CID 172986565
octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate
CID 139179069
2-(methyliminomethyl)-6-nitrophenol
CID 4779353

Frequently Asked Questions

What is the IUPAC name of heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate?
The IUPAC name of heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate (CID 139158186) is heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate.
What is the SMILES notation for heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate?
The canonical SMILES for heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate is C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].C/N=C/c1cccc(OC)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[Co+2].[OH-].[OH-].[OH-].[OH-].[OH-].[OH-].
What is the InChIKey of heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate?
The InChIKey is REERYNNVZNCBDY-LEVXLWGFSA-B. The full InChI is InChI=1S/6C9H11NO2.7Co.2NO3.6H2O/c6*1-10-6-7-4-3-5-8(12-2)9(7)11;;;;;;;;2*2-1(3)4;;;;;;/h6*3-6,11H,1-2H3;;;;;;;;;;6*1H2/q;;;;;;7*+2;2*-1;;;;;;/p-12/b6*10-6+;;;;;;;;;;;;;;;.
What are the key properties of heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate?
heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate has a molecular weight of 1623.68 g/mol, XLogP of 3.35, 12 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate is sourced from PubChem (CID 139158186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).