dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate

C42H46Cu2N10O8 — CID 139083477

IUPACdicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate
SMILESC[O-].C[O-].Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)[nH]n1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/4C10H10N2.2CH3O.2Cu.2NO3/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9;2*1-2;;;2*2-1(3)4/h4*2-7H,1H3,(H,11,12);2*1H3;;;;/q;;;;2*-1;2*+2;2*-1
InChIKeyWWPZAEROZVPVEM-UHFFFAOYSA-N
MW945.98 g/mol
LogP7.01
Rot. Bonds4

About dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate

dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate (PubChem CID 139083477) has the molecular formula C42H46Cu2N10O8 and a molecular weight of 945.98 g/mol. Its IUPAC name is dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate.

Molecular Properties

Compound Namedicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate
PubChem CID139083477
Molecular FormulaC42H46Cu2N10O8
Molecular Weight945.98 g/mol
Exact Mass944.21
IUPAC Namedicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate
SMILESC[O-].C[O-].Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)[nH]n1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/4C10H10N2.2CH3O.2Cu.2NO3/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9;2*1-2;;;2*2-1(3)4/h4*2-7H,1H3,(H,11,12);2*1H3;;;;/q;;;;2*-1;2*+2;2*-1
InChIKeyWWPZAEROZVPVEM-UHFFFAOYSA-N
XLogP7.01
TPSA293.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.98
LogP ≤ 57.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

CID 139065798
CID 139065798
Di-mu-methoxido-kappa^4^O:O-bis[bis(3-methyl-5-phenyl-1H-pyrazole-kappaN^2^)copper(II)] bis(perchlorate)
CID 139073226
CID 139090023
CID 139090023
bis(copper(1+));hexakis(3,5-diphenyl-1H-pyrazole);sulfate
CID 168349340
disilver;hexakis(3,5-diphenyl-1H-pyrazole);sulfate
CID 168349341
chloroplatinum;bis(copper(1+));bis(3,5-diphenyl-1H-pyrazole);tetrakis(3,5-diphenylpyrazol-1-ide)
CID 59146594
3-[3,5-bis[3-(3-methylphenyl)-1H-pyrazol-5-yl]phenyl]-5-phenyl-1H-pyrazole
CID 136960758
3-(3-methylphenyl)-5-[3-[3-(3-methylphenyl)-1H-pyrazol-5-yl]-5-(3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazole
CID 137104528
3,5-bis[3-(3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazole;ethane;ethene;hydrazine
CID 144790671
5-(2-phenylphenyl)-3-[3-[5-(2-phenylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole;5-(3-phenylphenyl)-3-[3-[5-(3-phenylphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 144790736
3-phenyl-5-[3-[5-[4-[4-[3-[3-(5-phenyl-1H-pyrazol-3-yl)phenyl]-1H-pyrazol-5-yl]phenyl]phenyl]-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 147081797
3-[2-methyl-4-[2-methyl-4-[5-[3-(3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazol-3-yl]phenyl]phenyl]-5-[3-(3-phenyl-1H-pyrazol-5-yl)phenyl]-1H-pyrazole
CID 148638409

Frequently Asked Questions

What is the IUPAC name of dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate?
The IUPAC name of dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate (CID 139083477) is dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate.
What is the SMILES notation for dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate?
The canonical SMILES for dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate is C[O-].C[O-].Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)[nH]n1.Cc1cc(-c2ccccc2)[nH]n1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate?
The InChIKey is WWPZAEROZVPVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C10H10N2.2CH3O.2Cu.2NO3/c4*1-8-7-10(12-11-8)9-5-3-2-4-6-9;2*1-2;;;2*2-1(3)4/h4*2-7H,1H3,(H,11,12);2*1H3;;;;/q;;;;2*-1;2*+2;2*-1.
What are the key properties of dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate?
dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate has a molecular weight of 945.98 g/mol, XLogP of 7.01, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;methanolate;tetrakis(3-methyl-5-phenyl-1H-pyrazole);dinitrate is sourced from PubChem (CID 139083477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).