bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine)

C58H54N12Ni3O8 — CID 139076786

IUPACbis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine)
SMILESC/C([O-])=N/N=C(\[O-])c1c([O-])cccc1O.C/C([O-])=N/N=C(\[O-])c1c([O-])cccc1O.[Ni+2].[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C9H10N2O4.8C5H5N.3Ni/c2*1-5(12)10-11-9(15)8-6(13)3-2-4-7(8)14;8*1-2-4-6-5-3-1;;;/h2*2-4,13-14H,1H3,(H,10,12)(H,11,15);8*1-5H;;;/q;;;;;;;;;;3*+2/p-6
InChIKeyMABXBAKMUKSWTC-UHFFFAOYSA-H
MW1223.23 g/mol
LogP5.18
Rot. Bonds4

About bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine)

bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine) (PubChem CID 139076786) has the molecular formula C58H54N12Ni3O8 and a molecular weight of 1223.23 g/mol. Its IUPAC name is bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine).

Molecular Properties

Compound Namebis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine)
PubChem CID139076786
Molecular FormulaC58H54N12Ni3O8
Molecular Weight1223.23 g/mol
Exact Mass1220.22
IUPAC Namebis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine)
SMILESC/C([O-])=N/N=C(\[O-])c1c([O-])cccc1O.C/C([O-])=N/N=C(\[O-])c1c([O-])cccc1O.[Ni+2].[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C9H10N2O4.8C5H5N.3Ni/c2*1-5(12)10-11-9(15)8-6(13)3-2-4-7(8)14;8*1-2-4-6-5-3-1;;;/h2*2-4,13-14H,1H3,(H,10,12)(H,11,15);8*1-5H;;;/q;;;;;;;;;;3*+2/p-6
InChIKeyMABXBAKMUKSWTC-UHFFFAOYSA-H
XLogP5.18
TPSA331.38 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.23
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

copper bis((NE,1Z)-2-hydroxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate)
CID 135439973
bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate
CID 139037238
Orcinol:4,4-Bipyridyl
CID 139041925
Hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)
CID 139041926
Tetrakis(5-methylbenzene-1,3-diol);tetrakis(4-pyridin-4-ylpyridine)
CID 139041927
bis((NZ,N'Z,1E,2Z)-N,N'-bis[oxido-(2-oxidophenyl)methylidene]ethanedihydrazonate);tris(cobalt(2+));bis(cobalt(3+));dodecakis(pyridine)
CID 139043809
bis(2-methylbenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
CID 139049922
Bis(2-methylbenzene-1,3-diol);4-(2-pyridin-4-ylethyl)pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
CID 139049927
1,3,5-Trihydroxybenzene-4,4'-Bipyridyl (2/3)
CID 139055187
bis[2-hydroxy-N'-(3-phenylprop-2-enylidene)benzohydrazidato-kappa^2^N,O]bis(pyridine-kappaN)nickel(II)
CID 139060428
Bis(mu-2,4-dihydroxyacetophenone salicylhydrazidato)bis[pyridinezinc(II)] dimethylformamide disolvate
CID 139068212
Bis{N-(2-hydroxybenzoyl)-N'-[1-(2-pyridyl)ethylidene]hydrazinato]copper(II)
CID 139069835

Frequently Asked Questions

What is the IUPAC name of bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine)?
The IUPAC name of bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine) (CID 139076786) is bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine).
What is the SMILES notation for bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine)?
The canonical SMILES for bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine) is C/C([O-])=N/N=C(\[O-])c1c([O-])cccc1O.C/C([O-])=N/N=C(\[O-])c1c([O-])cccc1O.[Ni+2].[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine)?
The InChIKey is MABXBAKMUKSWTC-UHFFFAOYSA-H. The full InChI is InChI=1S/2C9H10N2O4.8C5H5N.3Ni/c2*1-5(12)10-11-9(15)8-6(13)3-2-4-7(8)14;8*1-2-4-6-5-3-1;;;/h2*2-4,13-14H,1H3,(H,10,12)(H,11,15);8*1-5H;;;/q;;;;;;;;;;3*+2/p-6.
What are the key properties of bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine)?
bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine) has a molecular weight of 1223.23 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis((NZ,1Z)-2-hydroxy-6-oxido-N-(1-oxidoethylidene)benzenecarbohydrazonate);tris(nickel(2+));octakis(pyridine) is sourced from PubChem (CID 139076786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).