tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate

C46H43ClMn2N6O14 — CID 139078944

IUPACtris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate
SMILESCO.COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C15H14N2O3.CH4O.ClHO4.2Mn/c3*1-20-13-9-5-8-12(14(13)18)10-16-17-15(19)11-6-3-2-4-7-11;1-2;2-1(3,4)5;;/h3*2-10,18H,1H3,(H,17,19);2H,1H3;(H,2,3,4,5);;/q;;;;;2*+2/p-4/b3*16-10+;;;;
InChIKeyWLSUCQFLYDNCRM-ITHUOHRUSA-J
MW1049.21 g/mol
LogP-0.55
Rot. Bonds12

About tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate

tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate (PubChem CID 139078944) has the molecular formula C46H43ClMn2N6O14 and a molecular weight of 1049.21 g/mol. Its IUPAC name is tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate.

Molecular Properties

Compound Nametris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate
PubChem CID139078944
Molecular FormulaC46H43ClMn2N6O14
Molecular Weight1049.21 g/mol
Exact Mass1048.13
IUPAC Nametris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate
SMILESCO.COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/3C15H14N2O3.CH4O.ClHO4.2Mn/c3*1-20-13-9-5-8-12(14(13)18)10-16-17-15(19)11-6-3-2-4-7-11;1-2;2-1(3,4)5;;/h3*2-10,18H,1H3,(H,17,19);2H,1H3;(H,2,3,4,5);;/q;;;;;2*+2/p-4/b3*16-10+;;;;
InChIKeyWLSUCQFLYDNCRM-ITHUOHRUSA-J
XLogP-0.55
TPSA333.72 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.21
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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(dysprosium(3+));ethanol;triisothiocyanate
CID 139140670
2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate;bis(N,N-dimethylformamide);dysprosium(3+);dinitrate
CID 139158912
4-chloro-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 5425927
methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate
CID 139045398
octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate
CID 139179069
3-chloro-N-[(2-methoxyphenyl)methylideneamino]benzamide
CID 913510
2-[(E)-[(2-carboxyphenyl)hydrazinylidene]methyl]-6-methoxyphenolate
CID 135708289
4-bromo-N-[(Z)-(2-methoxyphenyl)methylideneamino]benzamide
CID 5404678
4-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]benzamide
CID 6868928
N-[(3-chloro-4-methoxyphenyl)methylideneamino]benzamide
CID 3850577
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
4-acetamido-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 136749454

Frequently Asked Questions

What is the IUPAC name of tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate?
The IUPAC name of tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate (CID 139078944) is tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate.
What is the SMILES notation for tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate?
The canonical SMILES for tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate is CO.COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].COc1cccc(/C=N/NC(=O)c2ccccc2)c1[O-].[Mn+2].[Mn+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate?
The InChIKey is WLSUCQFLYDNCRM-ITHUOHRUSA-J. The full InChI is InChI=1S/3C15H14N2O3.CH4O.ClHO4.2Mn/c3*1-20-13-9-5-8-12(14(13)18)10-16-17-15(19)11-6-3-2-4-7-11;1-2;2-1(3,4)5;;/h3*2-10,18H,1H3,(H,17,19);2H,1H3;(H,2,3,4,5);;/q;;;;;2*+2/p-4/b3*16-10+;;;;.
What are the key properties of tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate?
tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate has a molecular weight of 1049.21 g/mol, XLogP of -0.55, 12 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-[(E)-(benzoylhydrazinylidene)methyl]-6-methoxyphenolate);bis(manganese(2+));methanol;perchlorate is sourced from PubChem (CID 139078944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).