cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate

C44H41N7Ni2O6 — CID 139041312

IUPACcyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
SMILESCC(=O)[O-].CO.CO.N#CN=C=[N-].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/[C@H](c1ccccc1)c1ccccn1.[O-]c1ccccc1C=N[C@H](c1ccccc1)c1ccccn1
InChIInChI=1S/2C19H16N2O.C2N3.C2H4O2.2CH4O.2Ni/c2*22-18-12-5-4-10-16(18)14-21-19(15-8-2-1-3-9-15)17-11-6-7-13-20-17;3-1-5-2-4;1-2(3)4;2*1-2;;/h2*1-14,19,22H;;1H3,(H,3,4);2*2H,1H3;;/q;;-1;;;;2*+2/p-3/b21-14+;;;;;;;/t2*19-;;;;;;/m11....../s1
InChIKeyMABKMPMXDANDIV-BGIKQJNHSA-K
MW881.24 g/mol
LogP4.91
Rot. Bonds8

About cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate

cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate (PubChem CID 139041312) has the molecular formula C44H41N7Ni2O6 and a molecular weight of 881.24 g/mol. Its IUPAC name is cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate.

Molecular Properties

Compound Namecyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
PubChem CID139041312
Molecular FormulaC44H41N7Ni2O6
Molecular Weight881.24 g/mol
Exact Mass879.18
IUPAC Namecyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
SMILESCC(=O)[O-].CO.CO.N#CN=C=[N-].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/[C@H](c1ccccc1)c1ccccn1.[O-]c1ccccc1C=N[C@H](c1ccccc1)c1ccccn1
InChIInChI=1S/2C19H16N2O.C2N3.C2H4O2.2CH4O.2Ni/c2*22-18-12-5-4-10-16(18)14-21-19(15-8-2-1-3-9-15)17-11-6-7-13-20-17;3-1-5-2-4;1-2(3)4;2*1-2;;/h2*1-14,19,22H;;1H3,(H,3,4);2*2H,1H3;;/q;;-1;;;;2*+2/p-3/b21-14+;;;;;;;/t2*19-;;;;;;/m11....../s1
InChIKeyMABKMPMXDANDIV-BGIKQJNHSA-K
XLogP4.91
TPSA235.66 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.24
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[(1R,2R)-2-[(2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]-1,2-diphenylethyl]-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 11520037
dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
CID 139041446
bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)
CID 139056067
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Aqua(pyridine-kappaN)(N-salicylideneglycinato-kappa^3^N,O,O')copper(II)
CID 139068540
(2,2'-Bipyridine-kappa^2^N,N')[3-(2-oxidobenzylideneamino)propanoato-kappa^3^O,N,O']copper(II) dihydrate
CID 139072899
{[N-(5-(phenyldiazenyl)salicylidene](2, 2'-bipyridine)}Copper(II)
CID 139077492
(2,2'-Bipyridine-kappa^2^N,N'){N-[(2-oxidonaphthalen-1-yl-kappaO)methylidene]-L-valinato-kappaO}copper(II) trihydrate
CID 139083753
[2-({Benzyl[2-(benzyl{5-methyl-2-oxido-3-[(pyridin-2-ylmethyl)iminomethyl]benzyl}amino)ethyl]azaniumyl}methyl)-4-methyl-6-[(pyridin-2-ylmethyl)iminomethyl]phenolato]nickel(II) perchlorate methanol disolvate
CID 139083818
(10) Ti(OPy)2(oPP)2
CID 139128838
Bis(2-tert-butylphenolate);bis(pyridin-2-ylmethanolate);titanium(4+)
CID 139128839

Frequently Asked Questions

What is the IUPAC name of cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate?
The IUPAC name of cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate (CID 139041312) is cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate.
What is the SMILES notation for cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate?
The canonical SMILES for cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate is CC(=O)[O-].CO.CO.N#CN=C=[N-].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/[C@H](c1ccccc1)c1ccccn1.[O-]c1ccccc1C=N[C@H](c1ccccc1)c1ccccn1.
What is the InChIKey of cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate?
The InChIKey is MABKMPMXDANDIV-BGIKQJNHSA-K. The full InChI is InChI=1S/2C19H16N2O.C2N3.C2H4O2.2CH4O.2Ni/c2*22-18-12-5-4-10-16(18)14-21-19(15-8-2-1-3-9-15)17-11-6-7-13-20-17;3-1-5-2-4;1-2(3)4;2*1-2;;/h2*1-14,19,22H;;1H3,(H,3,4);2*2H,1H3;;/q;;-1;;;;2*+2/p-3/b21-14+;;;;;;;/t2*19-;;;;;;/m11....../s1.
What are the key properties of cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate?
cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate has a molecular weight of 881.24 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate is sourced from PubChem (CID 139041312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).