tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate

C59H67Mn4N9O15 — CID 139127420

IUPACtris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate
SMILESC/C(=N\c1ccccc1[O-])c1cccc(/C(C)=N/c2ccccc2[O-])n1.C/C(=N\c1ccccc1[O-])c1cccc(/C(C)=N/c2ccccc2[O-])n1.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN(C)C=O.CN(C)C=O.CN(C)C=O.[Mn+2].[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/2C21H19N3O2.3C3H7NO.4C2H4O2.4Mn/c2*1-14(22-18-8-3-5-12-20(18)25)16-10-7-11-17(24-16)15(2)23-19-9-4-6-13-21(19)26;3*1-4(2)3-5;4*1-2(3)4;;;;/h2*3-13,25-26H,1-2H3;3*3H,1-2H3;4*1H3,(H,3,4);;;;/q;;;;;;;;;4*+2/p-8/b2*22-14+,23-15+;;;;;;;;;;;
InChIKeyIAHCFTANLAZLLG-LUTVDNBVSA-F
MW1361.98 g/mol
LogP1.15
Rot. Bonds11

About tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate

tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate (PubChem CID 139127420) has the molecular formula C59H67Mn4N9O15 and a molecular weight of 1361.98 g/mol. Its IUPAC name is tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate.

Molecular Properties

Compound Nametris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate
PubChem CID139127420
Molecular FormulaC59H67Mn4N9O15
Molecular Weight1361.98 g/mol
Exact Mass1361.23
IUPAC Nametris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate
SMILESC/C(=N\c1ccccc1[O-])c1cccc(/C(C)=N/c2ccccc2[O-])n1.C/C(=N\c1ccccc1[O-])c1cccc(/C(C)=N/c2ccccc2[O-])n1.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN(C)C=O.CN(C)C=O.CN(C)C=O.[Mn+2].[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/2C21H19N3O2.3C3H7NO.4C2H4O2.4Mn/c2*1-14(22-18-8-3-5-12-20(18)25)16-10-7-11-17(24-16)15(2)23-19-9-4-6-13-21(19)26;3*1-4(2)3-5;4*1-2(3)4;;;;/h2*3-13,25-26H,1-2H3;3*3H,1-2H3;4*1H3,(H,3,4);;;;/q;;;;;;;;;4*+2/p-8/b2*22-14+,23-15+;;;;;;;;;;;
InChIKeyIAHCFTANLAZLLG-LUTVDNBVSA-F
XLogP1.15
TPSA388.91 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001361.98
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
CID 22482894
cobalt;N-(2-ethylphenyl)-1-[6-[N-(2-ethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;dihydrobromide
CID 175255082
1-[6-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2-pyridinyl]-N-(2-phenylphenyl)ethanimine
CID 58927833
4-[1-[6-[N-[4-(dimethylamino)phenyl]-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-N,N-dimethylaniline
CID 90737220
6-(C-methyl-N-phenylcarbonimidoyl)pyridine-2-carboxylic acid
CID 118860122
N-(2-tert-butylphenyl)-1-[6-[N-(2-tert-butylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;carbanide;iron(2+)
CID 59100369
1-[6-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-2-pyridinyl]-N-phenylethanimine
CID 177189173
1-[6-(C-methyl-N-quinolin-8-ylcarbonimidoyl)-2-pyridinyl]ethanone
CID 138733938
iron;1-[6-[C-methyl-N-[2-(trifluoromethyl)phenyl]carbonimidoyl]-2-pyridinyl]-N-[2-(trifluoromethyl)phenyl]ethanimine;hydrochloride
CID 89388306
N-[(E)-1-[6-[(E)-N-(dimethylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-N-methylmethanamine
CID 15522728
cobalt;bis(N-(2,4-dimethylphenyl)-1-[6-[N-(2,4-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine);naphthalene-2,3-diolate
CID 173181729
ethane;1-[6-[N-(4-hydroxyphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanone
CID 158021685

Frequently Asked Questions

What is the IUPAC name of tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate?
The IUPAC name of tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate (CID 139127420) is tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate.
What is the SMILES notation for tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate?
The canonical SMILES for tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate is C/C(=N\c1ccccc1[O-])c1cccc(/C(C)=N/c2ccccc2[O-])n1.C/C(=N\c1ccccc1[O-])c1cccc(/C(C)=N/c2ccccc2[O-])n1.CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CN(C)C=O.CN(C)C=O.CN(C)C=O.[Mn+2].[Mn+2].[Mn+2].[Mn+2].
What is the InChIKey of tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate?
The InChIKey is IAHCFTANLAZLLG-LUTVDNBVSA-F. The full InChI is InChI=1S/2C21H19N3O2.3C3H7NO.4C2H4O2.4Mn/c2*1-14(22-18-8-3-5-12-20(18)25)16-10-7-11-17(24-16)15(2)23-19-9-4-6-13-21(19)26;3*1-4(2)3-5;4*1-2(3)4;;;;/h2*3-13,25-26H,1-2H3;3*3H,1-2H3;4*1H3,(H,3,4);;;;/q;;;;;;;;;4*+2/p-8/b2*22-14+,23-15+;;;;;;;;;;;.
What are the key properties of tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate?
tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate has a molecular weight of 1361.98 g/mol, XLogP of 1.15, 11 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris(N,N-dimethylformamide);tetrakis(manganese(2+));bis(2-[1-[6-[C-methyl-N-(2-oxidophenyl)carbonimidoyl]-2-pyridinyl]ethylideneamino]phenolate);tetraacetate is sourced from PubChem (CID 139127420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).