manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide

C42H42MnN2O4+ — CID 139264688

IUPACmanganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide
SMILESCC(=O)/C(=C\[N-][C@@H](c1ccccc1)[C@@H]([N-]/C=C(\C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Mn+3]
InChIInChI=1S/C42H44N2O4.Mn/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6;/h9-24,39-40H,1-8H3,(H2,43,44,45,46,47,48);/q;+3/p-2/t39-,40-;/m0./s1
InChIKeySVBFEBJDMDZVKP-OFUZFLEOSA-L
MW693.75 g/mol
LogP9.78
Rot. Bonds13

About manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide

manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide (PubChem CID 139264688) has the molecular formula C42H42MnN2O4+ and a molecular weight of 693.75 g/mol. Its IUPAC name is manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide.

Molecular Properties

Compound Namemanganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide
PubChem CID139264688
Molecular FormulaC42H42MnN2O4+
Molecular Weight693.75 g/mol
Exact Mass693.25
IUPAC Namemanganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide
SMILESCC(=O)/C(=C\[N-][C@@H](c1ccccc1)[C@@H]([N-]/C=C(\C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Mn+3]
InChIInChI=1S/C42H44N2O4.Mn/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6;/h9-24,39-40H,1-8H3,(H2,43,44,45,46,47,48);/q;+3/p-2/t39-,40-;/m0./s1
InChIKeySVBFEBJDMDZVKP-OFUZFLEOSA-L
XLogP9.78
TPSA96.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.75
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

4-(4-Benzhydrylpiperazin-1-yl)-1-(3,4-dimethylphenyl)butan-1-one
CID 73054150
N,N-bis(2-benzoyl-5-ethylbenzyl) methylamine
CID 129691190
N,N-bis(2-benzoyl-5-ethylbenzyl)cyclohexylamine
CID 129691239
N,N-bis(2-benzoyl-3,5-dimethylbenzyl)propylamine
CID 129691240
N,N-bis(2-benzoyl-3,5-dimethylbenzyl)cyclohexylamine
CID 129691249
N,N-bis(2-benzoyl-5-ethylbenzyl) propylamine
CID 129691258
[(1S,2S)-1,2-bis(3,5-dimethylphenyl)-2-[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enyl]azanidylethyl]-[(E)-3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enyl]azanide;cobalt(3+)
CID 137301094
1-(2,4-Dimethylphenyl)-2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]butane-1,3-dione
CID 20650026
(4-Benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 22146084
6-[4-Benzyl-1-[6-(2-methylphenyl)-6-oxohexyl]piperazin-2-yl]-1-(2-methylphenyl)hexan-1-one
CID 54367047
(3-Benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium
CID 57722209
5-[4-(1-Benzylpyrrolidin-3-yl)piperazin-1-yl]-1-naphthalen-2-ylpentan-1-one
CID 59229804

Frequently Asked Questions

What is the IUPAC name of manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide?
The IUPAC name of manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide (CID 139264688) is manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide.
What is the SMILES notation for manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide?
The canonical SMILES for manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide is CC(=O)/C(=C\[N-][C@@H](c1ccccc1)[C@@H]([N-]/C=C(\C(C)=O)C(=O)c1c(C)cc(C)cc1C)c1ccccc1)C(=O)c1c(C)cc(C)cc1C.[Mn+3].
What is the InChIKey of manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide?
The InChIKey is SVBFEBJDMDZVKP-OFUZFLEOSA-L. The full InChI is InChI=1S/C42H44N2O4.Mn/c1-25-19-27(3)37(28(4)20-25)41(47)35(31(7)45)23-43-39(33-15-11-9-12-16-33)40(34-17-13-10-14-18-34)44-24-36(32(8)46)42(48)38-29(5)21-26(2)22-30(38)6;/h9-24,39-40H,1-8H3,(H2,43,44,45,46,47,48);/q;+3/p-2/t39-,40-;/m0./s1.
What are the key properties of manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide?
manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide has a molecular weight of 693.75 g/mol, XLogP of 9.78, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(3+);[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]-[(1S,2S)-2-[(E)-3-oxo-2-(2,4,6-trimethylbenzoyl)but-1-enyl]azanidyl-1,2-diphenylethyl]azanide is sourced from PubChem (CID 139264688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).