dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate

C22H16Cu2N12O6 — CID 139164810

IUPACdicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].c1cc(-c2ccn[n-]2)nc(-n2cccn2)c1.c1cc(-c2ccn[n-]2)nc(-n2cccn2)c1
InChIInChI=1S/2C11H8N5.2Cu.2NO3/c2*1-3-9(10-5-7-12-15-10)14-11(4-1)16-8-2-6-13-16;;;2*2-1(3)4/h2*1-8H;;;;/q2*-1;2*+2;2*-1
InChIKeyZLUPNKXHNJSMHJ-UHFFFAOYSA-N
MW671.54 g/mol
LogP2.09
Rot. Bonds4

About dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate

dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate (PubChem CID 139164810) has the molecular formula C22H16Cu2N12O6 and a molecular weight of 671.54 g/mol. Its IUPAC name is dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate.

Molecular Properties

Compound Namedicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate
PubChem CID139164810
Molecular FormulaC22H16Cu2N12O6
Molecular Weight671.54 g/mol
Exact Mass669.99
IUPAC Namedicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].c1cc(-c2ccn[n-]2)nc(-n2cccn2)c1.c1cc(-c2ccn[n-]2)nc(-n2cccn2)c1
InChIInChI=1S/2C11H8N5.2Cu.2NO3/c2*1-3-9(10-5-7-12-15-10)14-11(4-1)16-8-2-6-13-16;;;2*2-1(3)4/h2*1-8H;;;;/q2*-1;2*+2;2*-1
InChIKeyZLUPNKXHNJSMHJ-UHFFFAOYSA-N
XLogP2.09
TPSA247.80 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.54
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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

octakis(1-(2,4-difluorobenzene-6-id-1-yl)-3,4,5-trimethyl-2H-imidazol-3-ium-2-ide);tetrakis(iridium);2-pyrazol-2-id-3-ylpyridine;bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157375372
hexakis(1-(4,6-dihydro-2H-pyren-2-id-1-yl)-3-methyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 157977423
hexakis(1-[2,4-bis(trifluoromethyl)benzene-6-id-1-yl]-3-methyl-2H-imidazol-3-ium-2-ide);tris(iridium);2-pyrazol-2-id-3-ylpyridine;2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
CID 160212444
Di-mu-nitrito-kappa^3^O:O,O';kappa^3^O,O':O-bis{[2,6-bis(pyrazol-1-yl-kappaN^2^)pyridine-kappaN](nitrito-kappa^2^O,O')cadmium(II)}
CID 139077680
Disilver;bis(3,5-dipyridin-2-yl-1,2,4-triazol-4-amine);dinitrate
CID 139136152
Tetracopper;bis(2-pyrazol-1-id-3-ylpyridine);tetrakis(2-pyrazol-2-id-3-ylpyridine);dinitrate
CID 139141920
Bis[2-(indazol-1-yl)-6-(pyrazol-1-yl)pyridine]iron(II) diperchlorate nitromethane solvate
CID 139142675
Bis-[4-methyl-2,6-di{pyrazol-1-yl}pyridine]iron(II) diperchlorate
CID 139143150
Acetonitrile;iron(2+);bis(2-[1-[(1-methylimidazol-2-yl)methyl]pyrazol-3-yl]pyridine);diperchlorate
CID 139149960
Bis-[2,6-dipyrazol-1-ylpyridine]iron(II) ditetrafluoroborate
CID 139151619
Bis(2,6-bis(4-methylpyrazol-1-yl)pyridine);iron(2+);diperchlorate
CID 139152568
Bis-[2,6-dipyrazol-1-ylpyridine]iron(II) diperchlorate
CID 139153196

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate?
The IUPAC name of dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate (CID 139164810) is dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate.
What is the SMILES notation for dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate?
The canonical SMILES for dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].c1cc(-c2ccn[n-]2)nc(-n2cccn2)c1.c1cc(-c2ccn[n-]2)nc(-n2cccn2)c1.
What is the InChIKey of dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate?
The InChIKey is ZLUPNKXHNJSMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8N5.2Cu.2NO3/c2*1-3-9(10-5-7-12-15-10)14-11(4-1)16-8-2-6-13-16;;;2*2-1(3)4/h2*1-8H;;;;/q2*-1;2*+2;2*-1.
What are the key properties of dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate?
dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate has a molecular weight of 671.54 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-pyrazol-2-id-3-yl-6-pyrazol-1-ylpyridine);dinitrate is sourced from PubChem (CID 139164810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).