bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine)

C54H48N10Ni2O4 — CID 139072730

IUPACbis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine)
SMILES[Ni+2].[Ni+2].[O-]/C(=N\N=C(/[O-])c1ccccc1[O-])c1ccccc1[O-].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C14H12N2O4.8C5H5N.2Ni/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18;8*1-2-4-6-5-3-1;;/h1-8,17-18H,(H,15,19)(H,16,20);8*1-5H;;/q;;;;;;;;;2*+2/p-4
InChIKeyVZDLZHWQKGLNGV-UHFFFAOYSA-J
MW1018.43 g/mol
LogP7.31
Rot. Bonds3

About bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine)

bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine) (PubChem CID 139072730) has the molecular formula C54H48N10Ni2O4 and a molecular weight of 1018.43 g/mol. Its IUPAC name is bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine).

Molecular Properties

Compound Namebis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine)
PubChem CID139072730
Molecular FormulaC54H48N10Ni2O4
Molecular Weight1018.43 g/mol
Exact Mass1016.26
IUPAC Namebis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine)
SMILES[Ni+2].[Ni+2].[O-]/C(=N\N=C(/[O-])c1ccccc1[O-])c1ccccc1[O-].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/C14H12N2O4.8C5H5N.2Ni/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18;8*1-2-4-6-5-3-1;;/h1-8,17-18H,(H,15,19)(H,16,20);8*1-5H;;/q;;;;;;;;;2*+2/p-4
InChIKeyVZDLZHWQKGLNGV-UHFFFAOYSA-J
XLogP7.31
TPSA220.08 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.43
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'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

bis((NZ,N'Z,1E,2Z)-N,N'-bis[oxido-(2-oxidophenyl)methylidene]ethanedihydrazonate);tris(cobalt(2+));bis(cobalt(3+));dodecakis(pyridine)
CID 139043809
1,3,5-Trihydroxybenzene-4,4'-Bipyridyl (2/3)
CID 139055187
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
CID 139057499
bis[2-hydroxy-N'-(3-phenylprop-2-enylidene)benzohydrazidato-kappa^2^N,O]bis(pyridine-kappaN)nickel(II)
CID 139060428
4,4'-Methylenediphenol-4,4'-bipyridine (2/3)
CID 139060752
[3-Hydroxy-N'-(2-oxidobenzylidene)-2-naphthohydrazidato-kappa^3^O,N,O']tris(pyridine-kappaN)nickel(II) pyridine trisolvate
CID 139074356
trans-Bis[acetone (2-hydroxybenzoyl)hydrazonato-kappa^2^N',O]bis(pyridine-kappaN)zinc(II)
CID 139075998
Bis(2-hydroxy-N'-isopropylidenebenzohydrazidato-kappa^2^N',O)bis(pyridine-kappaN)cobalt(II)
CID 139076237
Bis[mu~2~-N'-acetyl-2-hydroxy-6-oxidobenzohydrazidato(3-)]octapyridinetrinickel(II)
CID 139076786
Bis[mu-N'-acetyl-1-oxidonaphthalene-2-carbohydrazidato(3-)]tetrapyridinetricopper(II)
CID 139077598
Bis[mu-N'-(2-methyl-1-oxidopropanylidene)-2-oxidobenzohydrazidato]tetrapyridinetrinickel(II)
CID 139081978

Frequently Asked Questions

What is the IUPAC name of bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine)?
The IUPAC name of bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine) (CID 139072730) is bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine).
What is the SMILES notation for bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine)?
The canonical SMILES for bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine) is [Ni+2].[Ni+2].[O-]/C(=N\N=C(/[O-])c1ccccc1[O-])c1ccccc1[O-].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine)?
The InChIKey is VZDLZHWQKGLNGV-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H12N2O4.8C5H5N.2Ni/c17-11-7-3-1-5-9(11)13(19)15-16-14(20)10-6-2-4-8-12(10)18;8*1-2-4-6-5-3-1;;/h1-8,17-18H,(H,15,19)(H,16,20);8*1-5H;;/q;;;;;;;;;2*+2/p-4.
What are the key properties of bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine)?
bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine) has a molecular weight of 1018.43 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(nickel(2+));(NZ,1Z)-2-oxido-N-[oxido-(2-oxidophenyl)methylidene]benzenecarbohydrazonate;octakis(pyridine) is sourced from PubChem (CID 139072730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).