tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate

C50H50Cu4N10O16 — CID 139141318

IUPACtetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate
SMILESC[O-].C[O-].C[O-].C[O-].Cc1cc(/C=N/NC(=O)c2ccccc2)c([O-])c(/C=N/NC(=O)c2ccccc2)c1.Cc1cc(/C=N/NC(=O)c2ccccc2)c([O-])c(/C=N/NC(=O)c2ccccc2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/2C23H20N4O3.4CH3O.4Cu.2NO3/c2*1-16-12-19(14-24-26-22(29)17-8-4-2-5-9-17)21(28)20(13-16)15-25-27-23(30)18-10-6-3-7-11-18;4*1-2;;;;;2*2-1(3)4/h2*2-15,28H,1H3,(H,26,29)(H,27,30);4*1H3;;;;;;/q;;4*-1;4*+2;2*-1/p-2/b2*24-14+,25-15+;;;;;;;;;;
InChIKeyYQKAHDBMAKEIIM-CJFKCUOJSA-L
MW1301.19 g/mol
LogP0.61
Rot. Bonds12

About tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate

tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate (PubChem CID 139141318) has the molecular formula C50H50Cu4N10O16 and a molecular weight of 1301.19 g/mol. Its IUPAC name is tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate.

Molecular Properties

Compound Nametetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate
PubChem CID139141318
Molecular FormulaC50H50Cu4N10O16
Molecular Weight1301.19 g/mol
Exact Mass1298.06
IUPAC Nametetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate
SMILESC[O-].C[O-].C[O-].C[O-].Cc1cc(/C=N/NC(=O)c2ccccc2)c([O-])c(/C=N/NC(=O)c2ccccc2)c1.Cc1cc(/C=N/NC(=O)c2ccccc2)c([O-])c(/C=N/NC(=O)c2ccccc2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/2C23H20N4O3.4CH3O.4Cu.2NO3/c2*1-16-12-19(14-24-26-22(29)17-8-4-2-5-9-17)21(28)20(13-16)15-25-27-23(30)18-10-6-3-7-11-18;4*1-2;;;;;2*2-1(3)4/h2*2-15,28H,1H3,(H,26,29)(H,27,30);4*1H3;;;;;;/q;;4*-1;4*+2;2*-1/p-2/b2*24-14+,25-15+;;;;;;;;;;
InChIKeyYQKAHDBMAKEIIM-CJFKCUOJSA-L
XLogP0.61
TPSA436.60 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001301.19
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

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

N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]benzamide
CID 135406892
copper;2-[(E)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;2-[(Z)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate
CID 24893930
N-[(Z)-(2-hydroxy-3-methyl-5-nitrophenyl)methylideneamino]benzamide
CID 135554639
2-[(E)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;2-[(Z)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;iron(2+)
CID 24893463
2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate;bis(N,N-dimethylformamide);dysprosium(3+);dinitrate
CID 139158912
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
4-phenyl-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 6132987
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 135443110
2-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5418070
4-bromo-2-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 7353787
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 5417751
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353

Frequently Asked Questions

What is the IUPAC name of tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate?
The IUPAC name of tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate (CID 139141318) is tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate.
What is the SMILES notation for tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate?
The canonical SMILES for tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate is C[O-].C[O-].C[O-].C[O-].Cc1cc(/C=N/NC(=O)c2ccccc2)c([O-])c(/C=N/NC(=O)c2ccccc2)c1.Cc1cc(/C=N/NC(=O)c2ccccc2)c([O-])c(/C=N/NC(=O)c2ccccc2)c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate?
The InChIKey is YQKAHDBMAKEIIM-CJFKCUOJSA-L. The full InChI is InChI=1S/2C23H20N4O3.4CH3O.4Cu.2NO3/c2*1-16-12-19(14-24-26-22(29)17-8-4-2-5-9-17)21(28)20(13-16)15-25-27-23(30)18-10-6-3-7-11-18;4*1-2;;;;;2*2-1(3)4/h2*2-15,28H,1H3,(H,26,29)(H,27,30);4*1H3;;;;;;/q;;4*-1;4*+2;2*-1/p-2/b2*24-14+,25-15+;;;;;;;;;;.
What are the key properties of tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate?
tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate has a molecular weight of 1301.19 g/mol, XLogP of 0.61, 12 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;bis(2,6-bis[(E)-(benzoylhydrazinylidene)methyl]-4-methylphenolate);methanolate;dinitrate is sourced from PubChem (CID 139141318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).