tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine)

C84H84N16Ni6O12 — CID 139081978

IUPACtetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine)
SMILESCC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C11H14N2O3.8C5H5N.6Ni/c4*1-7(2)10(15)12-13-11(16)8-5-3-4-6-9(8)14;8*1-2-4-6-5-3-1;;;;;;/h4*3-7,14H,1-2H3,(H,12,15)(H,13,16);8*1-5H;;;;;;/q;;;;;;;;;;;;6*+2/p-12
InChIKeyJOXFJZDGGYUMBA-UHFFFAOYSA-B
MW1861.85 g/mol
LogP5.43
Rot. Bonds12

About tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine)

tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine) (PubChem CID 139081978) has the molecular formula C84H84N16Ni6O12 and a molecular weight of 1861.85 g/mol. Its IUPAC name is tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine).

Molecular Properties

Compound Nametetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine)
PubChem CID139081978
Molecular FormulaC84H84N16Ni6O12
Molecular Weight1861.85 g/mol
Exact Mass1856.26
IUPAC Nametetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine)
SMILESCC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/4C11H14N2O3.8C5H5N.6Ni/c4*1-7(2)10(15)12-13-11(16)8-5-3-4-6-9(8)14;8*1-2-4-6-5-3-1;;;;;;/h4*3-7,14H,1-2H3,(H,12,15)(H,13,16);8*1-5H;;;;;;/q;;;;;;;;;;;;6*+2/p-12
InChIKeyJOXFJZDGGYUMBA-UHFFFAOYSA-B
XLogP5.43
TPSA478.72 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001861.85
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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
(4-Ethylpyridine)(N-salicylideneglycinato)copper(II) Tetramer
CID 139055536
bis[2-hydroxy-N'-(3-phenylprop-2-enylidene)benzohydrazidato-kappa^2^N,O]bis(pyridine-kappaN)nickel(II)
CID 139060428
[2-Methoxy-N'-(2-oxidobenzoyl)benzohydrazidato(3-)]dipyridinetrizinc(II)
CID 139070843
[mu-1,2-Disalicyloylhydrazine(2-)-kappa^3^N,O,O':kappa^3^N',O'',O''']bis[tripyridinenickel(II)] pyridine disolvate
CID 139072730
Bis[mu-N'-isobutyryl-1-oxidonaphthalene-2-carbohydrazidato(3-)]dipyridinetricopper(II)
CID 139076290
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'-(adamantan-1-ylcarbonyl)-2-oxidobenzohydrazidato(3-)]tetrapyridinetrinickel(II) dimethylformamide monosolvate monohydrate
CID 139083691
(5) (Cd(DMP)2(py)2)2
CID 139129333
(10) Dy(DMP)3(py)3
CID 139129337
Tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)
CID 139135843

Frequently Asked Questions

What is the IUPAC name of tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine)?
The IUPAC name of tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine) (CID 139081978) is tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine).
What is the SMILES notation for tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine)?
The canonical SMILES for tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine) is CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].CC(C)/C([O-])=N/N=C(\[O-])c1ccccc1[O-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine)?
The InChIKey is JOXFJZDGGYUMBA-UHFFFAOYSA-B. The full InChI is InChI=1S/4C11H14N2O3.8C5H5N.6Ni/c4*1-7(2)10(15)12-13-11(16)8-5-3-4-6-9(8)14;8*1-2-4-6-5-3-1;;;;;;/h4*3-7,14H,1-2H3,(H,12,15)(H,13,16);8*1-5H;;;;;;/q;;;;;;;;;;;;6*+2/p-12.
What are the key properties of tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine)?
tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine) has a molecular weight of 1861.85 g/mol, XLogP of 5.43, 12 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((NZ,1Z)-N-(2-methyl-1-oxidopropylidene)-2-oxidobenzenecarbohydrazonate);hexakis(nickel(2+));octakis(pyridine) is sourced from PubChem (CID 139081978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).