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

C31H32Cl2Cu2N6O11 — CID 139044019

IUPACdicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate
SMILESCC(C)(C)c1cc(/C=N/Nc2ccc3ccccc3n2)c([O-])c(/C=N/Nc2ccc3ccccc3n2)c1.CO.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-]
InChIInChI=1S/C30H28N6O.CH4O.2ClHO4.2Cu.H2O/c1-30(2,3)24-16-22(18-31-35-27-14-12-20-8-4-6-10-25(20)33-27)29(37)23(17-24)19-32-36-28-15-13-21-9-5-7-11-26(21)34-28;1-2;2*2-1(3,4)5;;;/h4-19,37H,1-3H3,(H,33,35)(H,34,36);2H,1H3;2*(H,2,3,4,5);;;1H2/q;;;;2*+2;/p-4/b31-18+,32-19+;;;;;;
InChIKeyBKAKISBVZYCGPX-ZBCCIMDRSA-J
MW862.63 g/mol
LogP-4.04
Rot. Bonds6

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

dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate (PubChem CID 139044019) has the molecular formula C31H32Cl2Cu2N6O11 and a molecular weight of 862.63 g/mol. Its IUPAC name is dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate.

Molecular Properties

Compound Namedicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate
PubChem CID139044019
Molecular FormulaC31H32Cl2Cu2N6O11
Molecular Weight862.63 g/mol
Exact Mass860.01
IUPAC Namedicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate
SMILESCC(C)(C)c1cc(/C=N/Nc2ccc3ccccc3n2)c([O-])c(/C=N/Nc2ccc3ccccc3n2)c1.CO.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-]
InChIInChI=1S/C30H28N6O.CH4O.2ClHO4.2Cu.H2O/c1-30(2,3)24-16-22(18-31-35-27-14-12-20-8-4-6-10-25(20)33-27)29(37)23(17-24)19-32-36-28-15-13-21-9-5-7-11-26(21)34-28;1-2;2*2-1(3,4)5;;;/h4-19,37H,1-3H3,(H,33,35)(H,34,36);2H,1H3;2*(H,2,3,4,5);;;1H2/q;;;;2*+2;/p-4/b31-18+,32-19+;;;;;;
InChIKeyBKAKISBVZYCGPX-ZBCCIMDRSA-J
XLogP-4.04
TPSA332.33 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.63
LogP ≤ 5-4.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate with MolForge

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Launch Full Analysis

Related Compounds

copper;2-tert-butyl-6-[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;nitrate
CID 139044015
dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate
CID 139044017
Di(mu-acetato-kappa^2^O,O')-(2-((3-((2-(11H-indolo[3,2-c]quinolin-6-yl-kappaN^5^) hydrazono-kappaN^13^)methyl)-5-methyl-2-oxidobenzyl-kappaO^1^) (2-methoxy-2-oxoethyl-kappaO^5^)aminokappaN^23^) acetato-kappaO^2^)dizinc(II) dimethanol solvate
CID 139140059
4-tert-butyl-2,6-bis{(E)-[2-(quinolin-2-yl)hydrazinylidene]methyl}phenol
CID 135590058
4-Tert-butyl-2,6-bis[(quinolin-2-ylhydrazinylidene)methyl]phenol
CID 136265225
4-tert-butyl-2,6-bis[(Z)-(quinolin-2-ylhydrazinylidene)methyl]phenol
CID 136718412

Frequently Asked Questions

What is the IUPAC name of dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate?
The IUPAC name of dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate (CID 139044019) is dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate.
What is the SMILES notation for dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate?
The canonical SMILES for dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate is CC(C)(C)c1cc(/C=N/Nc2ccc3ccccc3n2)c([O-])c(/C=N/Nc2ccc3ccccc3n2)c1.CO.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[OH-].
What is the InChIKey of dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate?
The InChIKey is BKAKISBVZYCGPX-ZBCCIMDRSA-J. The full InChI is InChI=1S/C30H28N6O.CH4O.2ClHO4.2Cu.H2O/c1-30(2,3)24-16-22(18-31-35-27-14-12-20-8-4-6-10-25(20)33-27)29(37)23(17-24)19-32-36-28-15-13-21-9-5-7-11-26(21)34-28;1-2;2*2-1(3,4)5;;;/h4-19,37H,1-3H3,(H,33,35)(H,34,36);2H,1H3;2*(H,2,3,4,5);;;1H2/q;;;;2*+2;/p-4/b31-18+,32-19+;;;;;;.
What are the key properties of dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate?
dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate has a molecular weight of 862.63 g/mol, XLogP of -4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;4-tert-butyl-2,6-bis[(E)-(quinolin-2-ylhydrazinylidene)methyl]phenolate;methanol;hydroxide;diperchlorate is sourced from PubChem (CID 139044019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).