dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate

C40H32Cu2N10O10 — CID 139129509

IUPACdicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate
SMILESO=C([O-])C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].c1ccc(C(c2ccccc2)(n2cccn2)n2cccn2)cc1.c1ccc(C(c2ccccc2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/2C19H16N4.C2H2O4.2Cu.2NO3/c2*1-3-9-17(10-4-1)19(22-15-7-13-20-22,23-16-8-14-21-23)18-11-5-2-6-12-18;3-1(4)2(5)6;;;2*2-1(3)4/h2*1-16H;(H,3,4)(H,5,6);;;;/q;;;2*+2;2*-1/p-2
InChIKeyFGWKGCWLBIEHBQ-UHFFFAOYSA-L
MW939.85 g/mol
LogP2.76
Rot. Bonds8

About dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate

dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate (PubChem CID 139129509) has the molecular formula C40H32Cu2N10O10 and a molecular weight of 939.85 g/mol. Its IUPAC name is dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate.

Molecular Properties

Compound Namedicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate
PubChem CID139129509
Molecular FormulaC40H32Cu2N10O10
Molecular Weight939.85 g/mol
Exact Mass938.09
IUPAC Namedicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate
SMILESO=C([O-])C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].c1ccc(C(c2ccccc2)(n2cccn2)n2cccn2)cc1.c1ccc(C(c2ccccc2)(n2cccn2)n2cccn2)cc1
InChIInChI=1S/2C19H16N4.C2H2O4.2Cu.2NO3/c2*1-3-9-17(10-4-1)19(22-15-7-13-20-22,23-16-8-14-21-23)18-11-5-2-6-12-18;3-1(4)2(5)6;;;2*2-1(3)4/h2*1-16H;(H,3,4)(H,5,6);;;;/q;;;2*+2;2*-1/p-2
InChIKeyFGWKGCWLBIEHBQ-UHFFFAOYSA-L
XLogP2.76
TPSA283.94 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.85
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

u-oxalato-bis-[(diphenyl-bis(3-methylpyrazolyl)methane)copper(II) hydrate]
CID 168337045
Copper(1+);bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole)
CID 5247499

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate?
The IUPAC name of dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate (CID 139129509) is dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate.
What is the SMILES notation for dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate?
The canonical SMILES for dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate is O=C([O-])C(=O)[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].c1ccc(C(c2ccccc2)(n2cccn2)n2cccn2)cc1.c1ccc(C(c2ccccc2)(n2cccn2)n2cccn2)cc1.
What is the InChIKey of dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate?
The InChIKey is FGWKGCWLBIEHBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H16N4.C2H2O4.2Cu.2NO3/c2*1-3-9-17(10-4-1)19(22-15-7-13-20-22,23-16-8-14-21-23)18-11-5-2-6-12-18;3-1(4)2(5)6;;;2*2-1(3)4/h2*1-16H;(H,3,4)(H,5,6);;;;/q;;;2*+2;2*-1/p-2.
What are the key properties of dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate?
dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate has a molecular weight of 939.85 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(1-[diphenyl(pyrazol-1-yl)methyl]pyrazole);oxalate;dinitrate is sourced from PubChem (CID 139129509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).