N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate

C59H67N9Ni3O8 — CID 139083691

IUPACN,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate
SMILESCN(C)C=O.O.[Ni+2].[Ni+2].[Ni+2].[O-]/C(=N\N=C(/[O-])C12CC3CC(CC(C3)C1)C2)c1ccccc1[O-].[O-]/C(=N\N=C(/[O-])C12CC3CC(CC(C3)C1)C2)c1ccccc1[O-].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C18H22N2O3.4C5H5N.C3H7NO.3Ni.H2O/c2*21-15-4-2-1-3-14(15)16(22)19-20-17(23)18-8-11-5-12(9-18)7-13(6-11)10-18;4*1-2-4-6-5-3-1;1-4(2)3-5;;;;/h2*1-4,11-13,21H,5-10H2,(H,19,22)(H,20,23);4*1-5H;3H,1-2H3;;;;1H2/q;;;;;;;3*+2;/p-6
InChIKeyRYYOBMCKYBPMDA-UHFFFAOYSA-H
MW1206.32 g/mol
LogP4.71
Rot. Bonds7

About N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate

N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate (PubChem CID 139083691) has the molecular formula C59H67N9Ni3O8 and a molecular weight of 1206.32 g/mol. Its IUPAC name is N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate.

Molecular Properties

Compound NameN,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate
PubChem CID139083691
Molecular FormulaC59H67N9Ni3O8
Molecular Weight1206.32 g/mol
Exact Mass1203.32
IUPAC NameN,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate
SMILESCN(C)C=O.O.[Ni+2].[Ni+2].[Ni+2].[O-]/C(=N\N=C(/[O-])C12CC3CC(CC(C3)C1)C2)c1ccccc1[O-].[O-]/C(=N\N=C(/[O-])C12CC3CC(CC(C3)C1)C2)c1ccccc1[O-].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1
InChIInChI=1S/2C18H22N2O3.4C5H5N.C3H7NO.3Ni.H2O/c2*21-15-4-2-1-3-14(15)16(22)19-20-17(23)18-8-11-5-12(9-18)7-13(6-11)10-18;4*1-2-4-6-5-3-1;1-4(2)3-5;;;;/h2*1-4,11-13,21H,5-10H2,(H,19,22)(H,20,23);4*1-5H;3H,1-2H3;;;;1H2/q;;;;;;;3*+2;/p-6
InChIKeyRYYOBMCKYBPMDA-UHFFFAOYSA-H
XLogP4.71
TPSA291.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

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(dimethylformamide-2kappaO)bis[mu-1-(2-oxidobenzoyl)-2-(phenoxyacetyl)hydrazine(3-)]-1kappa^3^O,N,O':2kappa^2^N,O'';2kappa^2^N,O'':3kappa^3^O,N,O'-dipyridine-1kappaN,3kappaN-trinickel(II)
CID 139072553
[mu-1,2-Disalicyloylhydrazine(2-)-kappa^3^N,O,O':kappa^3^N',O'',O''']bis[tripyridinenickel(II)] pyridine disolvate
CID 139072730
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
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
Hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)
CID 139135844
SuperNova
CID 139204383
Bis(dimethylformamide)-2kappa^2^O-dipyridine-1kappaN,3kappaN-bis(mu-2'-salicylbenzohydrazidato)-1kappa^4^O,N,N',O':2kappa^2^N,O'';2kappa^2^N,O'':3kappa^4^O,N,N',O'-trinickel(II) dimethylformamide disolvate hemihydrate
CID 139067841
dizinc;tetrakis((NE,1Z)-2-hydroxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate);hydrate
CID 139207061

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate?
The IUPAC name of N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate (CID 139083691) is N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate.
What is the SMILES notation for N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate?
The canonical SMILES for N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate is CN(C)C=O.O.[Ni+2].[Ni+2].[Ni+2].[O-]/C(=N\N=C(/[O-])C12CC3CC(CC(C3)C1)C2)c1ccccc1[O-].[O-]/C(=N\N=C(/[O-])C12CC3CC(CC(C3)C1)C2)c1ccccc1[O-].c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.
What is the InChIKey of N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate?
The InChIKey is RYYOBMCKYBPMDA-UHFFFAOYSA-H. The full InChI is InChI=1S/2C18H22N2O3.4C5H5N.C3H7NO.3Ni.H2O/c2*21-15-4-2-1-3-14(15)16(22)19-20-17(23)18-8-11-5-12(9-18)7-13(6-11)10-18;4*1-2-4-6-5-3-1;1-4(2)3-5;;;;/h2*1-4,11-13,21H,5-10H2,(H,19,22)(H,20,23);4*1-5H;3H,1-2H3;;;;1H2/q;;;;;;;3*+2;/p-6.
What are the key properties of N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate?
N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate has a molecular weight of 1206.32 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylformamide;tris(nickel(2+));bis((NZ,1Z)-N-[oxido-(2-oxidophenyl)methylidene]adamantane-1-carbohydrazonate);tetrakis(pyridine);hydrate is sourced from PubChem (CID 139083691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).