bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine)

C46H46N8Ni3O10 — CID 139072553

IUPACbis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine)
SMILESCN(C)C=O.CN(C)C=O.[Ni+2].[Ni+2].[Ni+2].[O-]/C(COc1ccccc1)=N\N=C(/[O-])c1ccccc1[O-].[O-]/C(COc1ccccc1)=N\N=C(/[O-])c1ccccc1[O-].c1ccncc1.c1ccncc1
InChIInChI=1S/2C15H14N2O4.2C5H5N.2C3H7NO.3Ni/c2*18-13-9-5-4-8-12(13)15(20)17-16-14(19)10-21-11-6-2-1-3-7-11;2*1-2-4-6-5-3-1;2*1-4(2)3-5;;;/h2*1-9,18H,10H2,(H,16,19)(H,17,20);2*1-5H;2*3H,1-2H3;;;/q;;;;;;3*+2/p-6
InChIKeyFSTGOVZQAVZVHC-UHFFFAOYSA-H
MW1047.00 g/mol
LogP0.80
Rot. Bonds12

About bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine)

bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine) (PubChem CID 139072553) has the molecular formula C46H46N8Ni3O10 and a molecular weight of 1047.00 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine).

Molecular Properties

Compound Namebis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine)
PubChem CID139072553
Molecular FormulaC46H46N8Ni3O10
Molecular Weight1047.00 g/mol
Exact Mass1044.14
IUPAC Namebis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine)
SMILESCN(C)C=O.CN(C)C=O.[Ni+2].[Ni+2].[Ni+2].[O-]/C(COc1ccccc1)=N\N=C(/[O-])c1ccccc1[O-].[O-]/C(COc1ccccc1)=N\N=C(/[O-])c1ccccc1[O-].c1ccncc1.c1ccncc1
InChIInChI=1S/2C15H14N2O4.2C5H5N.2C3H7NO.3Ni/c2*18-13-9-5-4-8-12(13)15(20)17-16-14(19)10-21-11-6-2-1-3-7-11;2*1-2-4-6-5-3-1;2*1-4(2)3-5;;;/h2*1-9,18H,10H2,(H,16,19)(H,17,20);2*1-5H;2*3H,1-2H3;;;/q;;;;;;3*+2/p-6
InChIKeyFSTGOVZQAVZVHC-UHFFFAOYSA-H
XLogP0.80
TPSA272.66 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.00
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

[2-Methoxy-N'-(2-oxidobenzoyl)benzohydrazidato(3-)]dipyridinetrizinc(II)
CID 139070843
Bis[mu-N'-(adamantan-1-ylcarbonyl)-2-oxidobenzohydrazidato(3-)]tetrapyridinetrinickel(II) dimethylformamide monosolvate monohydrate
CID 139083691
2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;bis(pyridine);toluene;uranium(4+);diazide
CID 168348636
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

Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine)?
The IUPAC name of bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine) (CID 139072553) is bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine).
What is the SMILES notation for bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine)?
The canonical SMILES for bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine) is CN(C)C=O.CN(C)C=O.[Ni+2].[Ni+2].[Ni+2].[O-]/C(COc1ccccc1)=N\N=C(/[O-])c1ccccc1[O-].[O-]/C(COc1ccccc1)=N\N=C(/[O-])c1ccccc1[O-].c1ccncc1.c1ccncc1.
What is the InChIKey of bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine)?
The InChIKey is FSTGOVZQAVZVHC-UHFFFAOYSA-H. The full InChI is InChI=1S/2C15H14N2O4.2C5H5N.2C3H7NO.3Ni/c2*18-13-9-5-4-8-12(13)15(20)17-16-14(19)10-21-11-6-2-1-3-7-11;2*1-2-4-6-5-3-1;2*1-4(2)3-5;;;/h2*1-9,18H,10H2,(H,16,19)(H,17,20);2*1-5H;2*3H,1-2H3;;;/q;;;;;;3*+2/p-6.
What are the key properties of bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine)?
bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine) has a molecular weight of 1047.00 g/mol, XLogP of 0.80, 12 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);tris(nickel(2+));bis((NZ,1Z)-2-oxido-N-(1-oxido-2-phenoxyethylidene)benzenecarbohydrazonate);bis(pyridine) is sourced from PubChem (CID 139072553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).