methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate

C78H74N4Ni2O24Y2-2 — CID 139045398

IUPACmethanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate
SMILESCO.CO.CO.CO.COc1cccc(/C=N/N=C/c2cccc(OC)c2[O-])c1[O-].COc1cccc(/C=N/N=C/c2cccc(OC)c2[O-])c1[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ni+2].[Ni+3].[Y+3].[Y]
InChIInChI=1S/2C16H16N2O4.6C7H6O2.4CH4O.2Ni.2Y/c2*1-21-13-7-3-5-11(15(13)19)9-17-18-10-12-6-4-8-14(22-2)16(12)20;6*8-7(9)6-4-2-1-3-5-6;4*1-2;;;;/h2*3-10,19-20H,1-2H3;6*1-5H,(H,8,9);4*2H,1H3;;;;/q;;;;;;;;;;;;+2;+3;;+3/p-10/b2*17-9+,18-10+;;;;;;;;;;;;;;
InChIKeyRLVNHKJWRHLBHS-IPYIZTQBSA-D
MW1746.65 g/mol
LogP1.33
Rot. Bonds16

About methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate

methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate (PubChem CID 139045398) has the molecular formula C78H74N4Ni2O24Y2-2 and a molecular weight of 1746.65 g/mol. Its IUPAC name is methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate.

Molecular Properties

Compound Namemethanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate
PubChem CID139045398
Molecular FormulaC78H74N4Ni2O24Y2-2
Molecular Weight1746.65 g/mol
Exact Mass1744.15
IUPAC Namemethanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate
SMILESCO.CO.CO.CO.COc1cccc(/C=N/N=C/c2cccc(OC)c2[O-])c1[O-].COc1cccc(/C=N/N=C/c2cccc(OC)c2[O-])c1[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ni+2].[Ni+3].[Y+3].[Y]
InChIInChI=1S/2C16H16N2O4.6C7H6O2.4CH4O.2Ni.2Y/c2*1-21-13-7-3-5-11(15(13)19)9-17-18-10-12-6-4-8-14(22-2)16(12)20;6*8-7(9)6-4-2-1-3-5-6;4*1-2;;;;/h2*3-10,19-20H,1-2H3;6*1-5H,(H,8,9);4*2H,1H3;;;;/q;;;;;;;;;;;;+2;+3;;+3/p-10/b2*17-9+,18-10+;;;;;;;;;;;;;;
InChIKeyRLVNHKJWRHLBHS-IPYIZTQBSA-D
XLogP1.33
TPSA500.30 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001746.65
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate
CID 139078944
copper;N'-[(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidate;pyridine
CID 57373070
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
CID 139075236
2-[(E)-[(E)-(2-hydroxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 177385575
tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate
CID 139140670
heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate
CID 139158186
2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate;bis(N,N-dimethylformamide);dysprosium(3+);dinitrate
CID 139158912
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-6-methoxyphenolate
CID 135708289
zinc bis(2-(2-hydroxyethyliminomethyl)-6-methoxyphenolate)
CID 139072510
zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate
CID 172986565
dichloromethane;2,2-dimethylpropanoate;manganese(3+);2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate
CID 139162468

Frequently Asked Questions

What is the IUPAC name of methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate?
The IUPAC name of methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate (CID 139045398) is methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate.
What is the SMILES notation for methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate?
The canonical SMILES for methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate is CO.CO.CO.CO.COc1cccc(/C=N/N=C/c2cccc(OC)c2[O-])c1[O-].COc1cccc(/C=N/N=C/c2cccc(OC)c2[O-])c1[O-].O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.O=C([O-])c1ccccc1.[Ni+2].[Ni+3].[Y+3].[Y].
What is the InChIKey of methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate?
The InChIKey is RLVNHKJWRHLBHS-IPYIZTQBSA-D. The full InChI is InChI=1S/2C16H16N2O4.6C7H6O2.4CH4O.2Ni.2Y/c2*1-21-13-7-3-5-11(15(13)19)9-17-18-10-12-6-4-8-14(22-2)16(12)20;6*8-7(9)6-4-2-1-3-5-6;4*1-2;;;;/h2*3-10,19-20H,1-2H3;6*1-5H,(H,8,9);4*2H,1H3;;;;/q;;;;;;;;;;;;+2;+3;;+3/p-10/b2*17-9+,18-10+;;;;;;;;;;;;;;.
What are the key properties of methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate?
methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate has a molecular weight of 1746.65 g/mol, XLogP of 1.33, 16 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate is sourced from PubChem (CID 139045398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).