hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))

C54H54Mn3O18 — CID 139070317

IUPAChexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))
SMILESCOc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/6C9H10O3.3Mn/c6*1-6(10)8-4-3-7(12-2)5-9(8)11;;;/h6*3-5,11H,1-2H3;;;/q;;;;;;3*+2/p-6
InChIKeySDONNJHBWBEYSC-UHFFFAOYSA-H
MW1155.82 g/mol
LogP5.82
Rot. Bonds12

About hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))

hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+)) (PubChem CID 139070317) has the molecular formula C54H54Mn3O18 and a molecular weight of 1155.82 g/mol. Its IUPAC name is hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+)).

Molecular Properties

Compound Namehexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))
PubChem CID139070317
Molecular FormulaC54H54Mn3O18
Molecular Weight1155.82 g/mol
Exact Mass1155.15
IUPAC Namehexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))
SMILESCOc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/6C9H10O3.3Mn/c6*1-6(10)8-4-3-7(12-2)5-9(8)11;;;/h6*3-5,11H,1-2H3;;;/q;;;;;;3*+2/p-6
InChIKeySDONNJHBWBEYSC-UHFFFAOYSA-H
XLogP5.82
TPSA296.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.82
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Related Compounds

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CID 6425501
bis(5-methoxy-2-(4-methoxy-2-oxidobenzoyl)phenolate);tetrakis(oxygen(2-));tetrakis(pyridine);tungsten
CID 139041578
2-acetyl-5-methoxybenzenecarbodithioic acid
CID 101216165
methyl 2-(2-acetyl-5-methoxyphenyl)acetate
CID 10632802
CID 171375610
CID 171375610
2-(2-acetyl-5-methoxyphenyl)benzaldehyde
CID 42645680
1-[2-(2-hydroxy-4-methoxybenzoyl)phenyl]ethanone
CID 96559735
1-(2-butyl-4-methoxyphenyl)ethanone
CID 67001427
2,4-dimethoxybenzoate
CID 6947027
1-[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-methoxyphenyl]ethanone
CID 51039636
1-(5-methoxy-2-piperidin-1-ylphenyl)ethanone
CID 117338408
2-acetyl-6-methoxynaphthalene-1-carboxylic acid
CID 90348531

Frequently Asked Questions

What is the IUPAC name of hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))?
The IUPAC name of hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+)) (CID 139070317) is hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+)).
What is the SMILES notation for hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))?
The canonical SMILES for hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+)) is COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.COc1ccc(C(C)=O)c([O-])c1.[Mn+2].[Mn+2].[Mn+2].
What is the InChIKey of hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))?
The InChIKey is SDONNJHBWBEYSC-UHFFFAOYSA-H. The full InChI is InChI=1S/6C9H10O3.3Mn/c6*1-6(10)8-4-3-7(12-2)5-9(8)11;;;/h6*3-5,11H,1-2H3;;;/q;;;;;;3*+2/p-6.
What are the key properties of hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+))?
hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+)) has a molecular weight of 1155.82 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-acetyl-5-methoxyphenolate);tris(manganese(2+)) is sourced from PubChem (CID 139070317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).