tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate

C54H57Dy2N9O12S3 — CID 139140670

IUPACtris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate
SMILESCCO.CCO.CCO.COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].[Dy+3].[Dy+3].[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/3C15H14N2O3.3C2H6O.3CNS.2Dy/c3*1-20-13-9-5-8-12(14(13)18)10-16-17-15(19)11-6-3-2-4-7-11;3*1-2-3;3*2-1-3;;/h3*2-10,18H,1H3,(H,17,19);3*3H,2H2,1H3;;;;;/q;;;;;;3*-1;2*+3/p-3/b3*16-10+;;;;;;;;
InChIKeyIHKCMSJQVMQDEW-GKPDOLKASA-K
MW1445.30 g/mol
LogP6.57
Rot. Bonds12

About tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate

tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate (PubChem CID 139140670) has the molecular formula C54H57Dy2N9O12S3 and a molecular weight of 1445.30 g/mol. Its IUPAC name is tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate.

Molecular Properties

Compound Nametris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate
PubChem CID139140670
Molecular FormulaC54H57Dy2N9O12S3
Molecular Weight1445.30 g/mol
Exact Mass1447.19
IUPAC Nametris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate
SMILESCCO.CCO.CCO.COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].[Dy+3].[Dy+3].[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/3C15H14N2O3.3C2H6O.3CNS.2Dy/c3*1-20-13-9-5-8-12(14(13)18)10-16-17-15(19)11-6-3-2-4-7-11;3*1-2-3;3*2-1-3;;/h3*2-10,18H,1H3,(H,17,19);3*3H,2H2,1H3;;;;;/q;;;;;;3*-1;2*+3/p-3/b3*16-10+;;;;;;;;
InChIKeyIHKCMSJQVMQDEW-GKPDOLKASA-K
XLogP6.57
TPSA348.84 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001445.30
LogP ≤ 56.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate
CID 139078944
2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate;bis(N,N-dimethylformamide);dysprosium(3+);dinitrate
CID 139158912
N-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 3632483
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 135717463
octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate
CID 139179069
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-6-methoxyphenolate
CID 135708289
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 136817906
N-[(2,3-dimethoxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
CID 4981059
4-bromo-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5404678
2-hydroxy-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 136706071
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928

Frequently Asked Questions

What is the IUPAC name of tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate?
The IUPAC name of tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate (CID 139140670) is tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate.
What is the SMILES notation for tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate?
The canonical SMILES for tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate is CCO.CCO.CCO.COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].[Dy+3].[Dy+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate?
The InChIKey is IHKCMSJQVMQDEW-GKPDOLKASA-K. The full InChI is InChI=1S/3C15H14N2O3.3C2H6O.3CNS.2Dy/c3*1-20-13-9-5-8-12(14(13)18)10-16-17-15(19)11-6-3-2-4-7-11;3*1-2-3;3*2-1-3;;/h3*2-10,18H,1H3,(H,17,19);3*3H,2H2,1H3;;;;;/q;;;;;;3*-1;2*+3/p-3/b3*16-10+;;;;;;;;.
What are the key properties of tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate?
tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate has a molecular weight of 1445.30 g/mol, XLogP of 6.57, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(dysprosium(3+));ethanol;triisothiocyanate is sourced from PubChem (CID 139140670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).