dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate

C28H24Cu2N8O12 — CID 139140371

IUPACdicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate
SMILESCc1cc(/C=N/Cc2ccccn2)c([O-])c([N+](=O)[O-])c1.Cc1cc(/C=N/Cc2ccccn2)c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C14H13N3O3.2Cu.2NO3/c2*1-10-6-11(14(18)13(7-10)17(19)20)8-15-9-12-4-2-3-5-16-12;;;2*2-1(3)4/h2*2-8,18H,9H2,1H3;;;;/q;;2*+2;2*-1/p-2/b2*15-8+;;;;
InChIKeySXNMCRYLZYJZKR-RXEGAXGVSA-L
MW791.64 g/mol
LogP3.50
Rot. Bonds8

About dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate

dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate (PubChem CID 139140371) has the molecular formula C28H24Cu2N8O12 and a molecular weight of 791.64 g/mol. Its IUPAC name is dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate.

Molecular Properties

Compound Namedicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate
PubChem CID139140371
Molecular FormulaC28H24Cu2N8O12
Molecular Weight791.64 g/mol
Exact Mass790.01
IUPAC Namedicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate
SMILESCc1cc(/C=N/Cc2ccccn2)c([O-])c([N+](=O)[O-])c1.Cc1cc(/C=N/Cc2ccccn2)c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C14H13N3O3.2Cu.2NO3/c2*1-10-6-11(14(18)13(7-10)17(19)20)8-15-9-12-4-2-3-5-16-12;;;2*2-1(3)4/h2*2-8,18H,9H2,1H3;;;;/q;;2*+2;2*-1/p-2/b2*15-8+;;;;
InChIKeySXNMCRYLZYJZKR-RXEGAXGVSA-L
XLogP3.50
TPSA315.30 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.64
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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'}

Analyze dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-Methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)
CID 139055982
2,4-Ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139133128
2,4-Ditert-butyl-6-phenylazanidylphenolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139133130
dicopper;tetrakis(4-tert-butyl-2-[(E)-hydroxyiminomethyl]-6-nitrophenolate);tetrakis(pyridine)
CID 139135692
Dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate
CID 139143022
Molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))
CID 139162851
Bis(4-tert-butyl-2-nitro-6-(quinolin-8-yliminomethyl)phenolate);carbon monoxide;nickel(2+)
CID 139167942
dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate
CID 139176791
dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate
CID 139176794
Bis{mu-2-[1-(2-Pyridylmethylimino)ethyl]phenolato}bis[azidocopper(II)]
CID 168309718
[Cu(SB-1)](2,4'-bpy)
CID 168342361
Copper;4-[(4-nitrophenyl)methyl]pyridine;2-[(2-oxidophenyl)iminomethyl]phenolate
CID 168342368

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate?
The IUPAC name of dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate (CID 139140371) is dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate.
What is the SMILES notation for dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate?
The canonical SMILES for dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate is Cc1cc(/C=N/Cc2ccccn2)c([O-])c([N+](=O)[O-])c1.Cc1cc(/C=N/Cc2ccccn2)c([O-])c([N+](=O)[O-])c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate?
The InChIKey is SXNMCRYLZYJZKR-RXEGAXGVSA-L. The full InChI is InChI=1S/2C14H13N3O3.2Cu.2NO3/c2*1-10-6-11(14(18)13(7-10)17(19)20)8-15-9-12-4-2-3-5-16-12;;;2*2-1(3)4/h2*2-8,18H,9H2,1H3;;;;/q;;2*+2;2*-1/p-2/b2*15-8+;;;;.
What are the key properties of dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate?
dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate has a molecular weight of 791.64 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate is sourced from PubChem (CID 139140371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).