dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate

C25H34Cl2Cu2N6O12 — CID 139044017

IUPACdicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate
SMILESCC(C)(C)c1cc(/C=N/Nc2ccccn2)c([O-])c(/C=N/Nc2ccccn2)c1.CO.CO.C[O-].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H24N6O.2CH4O.CH3O.2ClHO4.2Cu/c1-22(2,3)18-12-16(14-25-27-19-8-4-6-10-23-19)21(29)17(13-18)15-26-28-20-9-5-7-11-24-20;3*1-2;2*2-1(3,4)5;;/h4-15,29H,1-3H3,(H,23,27)(H,24,28);2*2H,1H3;1H3;2*(H,2,3,4,5);;/q;;;-1;;;2*+2/p-3/b25-14+,26-15+;;;;;;;
InChIKeyBMLMHMNZZXEZDN-PFKVPBKSSA-K
MW808.57 g/mol
LogP-7.58
Rot. Bonds6

About dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate

dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate (PubChem CID 139044017) has the molecular formula C25H34Cl2Cu2N6O12 and a molecular weight of 808.57 g/mol. Its IUPAC name is dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate.

Molecular Properties

Compound Namedicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate
PubChem CID139044017
Molecular FormulaC25H34Cl2Cu2N6O12
Molecular Weight808.57 g/mol
Exact Mass806.02
IUPAC Namedicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate
SMILESCC(C)(C)c1cc(/C=N/Nc2ccccn2)c([O-])c(/C=N/Nc2ccccn2)c1.CO.CO.C[O-].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H24N6O.2CH4O.CH3O.2ClHO4.2Cu/c1-22(2,3)18-12-16(14-25-27-19-8-4-6-10-23-19)21(29)17(13-18)15-26-28-20-9-5-7-11-24-20;3*1-2;2*2-1(3,4)5;;/h4-15,29H,1-3H3,(H,23,27)(H,24,28);2*2H,1H3;1H3;2*(H,2,3,4,5);;/q;;;-1;;;2*+2/p-3/b25-14+,26-15+;;;;;;;
InChIKeyBMLMHMNZZXEZDN-PFKVPBKSSA-K
XLogP-7.58
TPSA345.62 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.57
LogP ≤ 5-7.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate with MolForge

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Related Compounds

bis(cadmium(2+));bis(4-methyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate);diperchlorate
CID 139041928
dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate
CID 139044019
3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium
CID 139139814
benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139139815
3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139139816
2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139160033
2-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139160034
manganese(2+);bis(2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate)
CID 139161130
dicopper;dioxidanium;bis(2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate);diperchlorate;hydrate
CID 168338098
cobalt(2+);bis(2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate)
CID 54602046
4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenol
CID 139044018

Frequently Asked Questions

What is the IUPAC name of dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate?
The IUPAC name of dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate (CID 139044017) is dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate.
What is the SMILES notation for dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate?
The canonical SMILES for dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate is CC(C)(C)c1cc(/C=N/Nc2ccccn2)c([O-])c(/C=N/Nc2ccccn2)c1.CO.CO.C[O-].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate?
The InChIKey is BMLMHMNZZXEZDN-PFKVPBKSSA-K. The full InChI is InChI=1S/C22H24N6O.2CH4O.CH3O.2ClHO4.2Cu/c1-22(2,3)18-12-16(14-25-27-19-8-4-6-10-23-19)21(29)17(13-18)15-26-28-20-9-5-7-11-24-20;3*1-2;2*2-1(3,4)5;;/h4-15,29H,1-3H3,(H,23,27)(H,24,28);2*2H,1H3;1H3;2*(H,2,3,4,5);;/q;;;-1;;;2*+2/p-3/b25-14+,26-15+;;;;;;;.
What are the key properties of dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate?
dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate has a molecular weight of 808.57 g/mol, XLogP of -7.58, 6 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate is sourced from PubChem (CID 139044017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).