dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate

C48H38Cu2N8O17 — CID 139206949

IUPACdicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate
SMILESO.O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Cu+2].[Cu+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C7H5NO4.4C5H5N.2Cu.H2O/c4*9-7(10)5-3-1-2-4-6(5)8(11)12;4*1-2-4-6-5-3-1;;;/h4*1-4H,(H,9,10);4*1-5H;;;1H2/q;;;;;;;;2*+2;/p-4
InChIKeyYMWZALXAOOGRRC-UHFFFAOYSA-J
MW1125.96 g/mol
LogP3.33
Rot. Bonds8

About dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate

dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate (PubChem CID 139206949) has the molecular formula C48H38Cu2N8O17 and a molecular weight of 1125.96 g/mol. Its IUPAC name is dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate.

Molecular Properties

Compound Namedicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate
PubChem CID139206949
Molecular FormulaC48H38Cu2N8O17
Molecular Weight1125.96 g/mol
Exact Mass1124.09
IUPAC Namedicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate
SMILESO.O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Cu+2].[Cu+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C7H5NO4.4C5H5N.2Cu.H2O/c4*9-7(10)5-3-1-2-4-6(5)8(11)12;4*1-2-4-6-5-3-1;;;/h4*1-4H,(H,9,10);4*1-5H;;;1H2/q;;;;;;;;2*+2;/p-4
InChIKeyYMWZALXAOOGRRC-UHFFFAOYSA-J
XLogP3.33
TPSA416.14 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.96
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 2-nitrobenzoate
CID 5765522
Tris(4-pyridin-4-ylpyridine);hexakis(2-[3-(trifluoromethyl)anilino]benzoic acid)
CID 139044817
4,4'-Bipyridine-2-nitrobenzonic acid (1/2)
CID 86230699
Molybdenum-8-quinolinate
CID 129719450
copper;bis(N,N-diethylpyridine-3-carboxamide);bis(4-nitrobenzoate);dihydrate
CID 139055588
Tetrakis(mu-2-nitrobenzoato-kappa^2^O:O')bis[(pyridine-kappaN)zinc(II)]
CID 139068761
Aquabis(2-nitrobenzoato-kappaO)bis(pyridine-kN)copper(II)
CID 139069436
Di-mu-benzoato-bis[benzoatodipyridinemanganese(II)]
CID 139070751
trans,trans,trans-Diaquabis(nicotinamide-kappaN)bis(2-nitrobenzoato-kappaO)copper(II)
CID 139076252
Tetra-mu-benzoato-bis{[trans-1-(2-pyridyl)-2-(4-pyridyl)ethylene]zinc(II)}
CID 139077850
Aquabis(4-fluorobenzoato-kappaO)bis(nicotinamide-kappaN^1^)copper(II) nicotinamide hemisolvate trihydrate
CID 139082721
Cobalt(II) Dimer
CID 139086413

Frequently Asked Questions

What is the IUPAC name of dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate?
The IUPAC name of dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate (CID 139206949) is dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate.
What is the SMILES notation for dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate?
The canonical SMILES for dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate is O.O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].O=C([O-])c1ccccc1[N+](=O)[O-].[Cu+2].[Cu+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate?
The InChIKey is YMWZALXAOOGRRC-UHFFFAOYSA-J. The full InChI is InChI=1S/4C7H5NO4.4C5H5N.2Cu.H2O/c4*9-7(10)5-3-1-2-4-6(5)8(11)12;4*1-2-4-6-5-3-1;;;/h4*1-4H,(H,9,10);4*1-5H;;;1H2/q;;;;;;;;2*+2;/p-4.
What are the key properties of dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate?
dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate has a molecular weight of 1125.96 g/mol, XLogP of 3.33, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;tetrakis(2-nitrobenzoate);tetrakis(pyridine);hydrate is sourced from PubChem (CID 139206949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).