dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate

C52H45N7O5Zn2 — CID 139200413

IUPACdizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate
SMILESO.[O-]c1ccc(Cc2ccc([O-])c(/C=N/c3ccccc3[O-])c2)cc1/C=N/c1ccccc1[O-].[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C27H22N2O4.5C5H5N.H2O.2Zn/c30-24-11-9-18(14-20(24)16-28-22-5-1-3-7-26(22)32)13-19-10-12-25(31)21(15-19)17-29-23-6-2-4-8-27(23)33;5*1-2-4-6-5-3-1;;;/h1-12,14-17,30-33H,13H2;5*1-5H;1H2;;/q;;;;;;;2*+2/p-4/b28-16+,29-17+;;;;;;;;
InChIKeyCPFUHOZAEKUKGS-CKCSDWGHSA-J
MW978.76 g/mol
LogP7.65
Rot. Bonds6

About dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate

dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate (PubChem CID 139200413) has the molecular formula C52H45N7O5Zn2 and a molecular weight of 978.76 g/mol. Its IUPAC name is dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate.

Molecular Properties

Compound Namedizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate
PubChem CID139200413
Molecular FormulaC52H45N7O5Zn2
Molecular Weight978.76 g/mol
Exact Mass975.21
IUPAC Namedizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate
SMILESO.[O-]c1ccc(Cc2ccc([O-])c(/C=N/c3ccccc3[O-])c2)cc1/C=N/c1ccccc1[O-].[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C27H22N2O4.5C5H5N.H2O.2Zn/c30-24-11-9-18(14-20(24)16-28-22-5-1-3-7-26(22)32)13-19-10-12-25(31)21(15-19)17-29-23-6-2-4-8-27(23)33;5*1-2-4-6-5-3-1;;;/h1-12,14-17,30-33H,13H2;5*1-5H;1H2;;/q;;;;;;;2*+2/p-4/b28-16+,29-17+;;;;;;;;
InChIKeyCPFUHOZAEKUKGS-CKCSDWGHSA-J
XLogP7.65
TPSA212.91 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.76
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

{[ONOcat]Fe(py)}2
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4,4'-Methylenediphenol-4,4'-bipyridine (2/3)
CID 139060752
[mu-1,2-Disalicyloylhydrazine(2-)-kappa^3^N,O,O':kappa^3^N',O'',O''']bis[tripyridinenickel(II)] pyridine disolvate
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Bis{mu-1-[(2-oxidophenyl)iminomethyl]-2-naphtholato}bis[pyridinecopper(II)]
CID 139078158
[Nitrilotris(3,5-di-tert-butyl-2-cresolato)](8-oxyquinolinato)titanium(IV) acetonitrile hemibenzene solvate
CID 139126214
(10) Dy(DMP)3(py)3
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Bis(neodymium(3+));tetrakis(pyridine);toluene;hexakis(2,4,6-trimethylphenolate)
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bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))
CID 139135506
2-[[Bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine
CID 139142385
Cobalt(2+);2,4-ditert-butyl-6-[6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]phenolate;pyridine
CID 139162088
Bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide
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Frequently Asked Questions

What is the IUPAC name of dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate?
The IUPAC name of dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate (CID 139200413) is dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate.
What is the SMILES notation for dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate?
The canonical SMILES for dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate is O.[O-]c1ccc(Cc2ccc([O-])c(/C=N/c3ccccc3[O-])c2)cc1/C=N/c1ccccc1[O-].[Zn+2].[Zn+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate?
The InChIKey is CPFUHOZAEKUKGS-CKCSDWGHSA-J. The full InChI is InChI=1S/C27H22N2O4.5C5H5N.H2O.2Zn/c30-24-11-9-18(14-20(24)16-28-22-5-1-3-7-26(22)32)13-19-10-12-25(31)21(15-19)17-29-23-6-2-4-8-27(23)33;5*1-2-4-6-5-3-1;;;/h1-12,14-17,30-33H,13H2;5*1-5H;1H2;;/q;;;;;;;2*+2/p-4/b28-16+,29-17+;;;;;;;;.
What are the key properties of dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate?
dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate has a molecular weight of 978.76 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate is sourced from PubChem (CID 139200413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).