dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate

C34H38O8S4Si2 — CID 139123759

IUPACdimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(C)c2cc(C#C[Si](C)(C)C)c(C(C)=C3SC(C(=O)OC)=C(C(=O)OC)S3)cc2C#C[Si](C)(C)C)S1
InChIInChI=1S/C34H38O8S4Si2/c1-19(33-43-25(29(35)39-3)26(44-33)30(36)40-4)23-17-22(14-16-48(10,11)12)24(18-21(23)13-15-47(7,8)9)20(2)34-45-27(31(37)41-5)28(46-34)32(38)42-6/h17-18H,1-12H3
InChIKeySZFDEGDFDVKHTK-UHFFFAOYSA-N
MW759.11 g/mol
LogP7.60
Rot. Bonds6

About dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 139123759) has the molecular formula C34H38O8S4Si2 and a molecular weight of 759.11 g/mol. Its IUPAC name is dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID139123759
Molecular FormulaC34H38O8S4Si2
Molecular Weight759.11 g/mol
Exact Mass758.10
IUPAC Namedimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(C)c2cc(C#C[Si](C)(C)C)c(C(C)=C3SC(C(=O)OC)=C(C(=O)OC)S3)cc2C#C[Si](C)(C)C)S1
InChIInChI=1S/C34H38O8S4Si2/c1-19(33-43-25(29(35)39-3)26(44-33)30(36)40-4)23-17-22(14-16-48(10,11)12)24(18-21(23)13-15-47(7,8)9)20(2)34-45-27(31(37)41-5)28(46-34)32(38)42-6/h17-18H,1-12H3
InChIKeySZFDEGDFDVKHTK-UHFFFAOYSA-N
XLogP7.60
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.11
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

methyl 4-hydroxy-2-methyl-5-(2-trimethylsilylethynyl)benzoate
CID 154006056
methyl 4-amino-2-methoxy-5-(2-trimethylsilylethynyl)benzoate
CID 141367540
methyl 4-methoxy-5-(2-trimethylsilylethynyl)pyridine-2-carboxylate
CID 169495051
methyl 2-amino-5-ethynyl-4-(trifluoromethyl)benzoate;methyl 2-amino-4-(trifluoromethyl)-5-(2-trimethylsilylethynyl)benzoate
CID 159666881
dimethyl thiirene-2,3-dicarboxylate
CID 71322546
methyl 2-[2-[2-acetamido-5-(2-trimethylsilylethynyl)phenyl]ethynyl]-4-(2-trimethylsilylethynyl)benzoate
CID 101224817
dimethyl 2-([1,3]dithiolo[4,5-c]furan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 15314866
methyl 4-amino-3-cyano-5-(2-trimethylsilylethynyl)benzoate
CID 90355976
methyl 2-hydroxy-5-(2-trimethylsilylethynyl)benzoate
CID 19423395
methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate
CID 140966195
methyl 2,3-dimethoxy-6-(2-trimethylsilylethynyl)benzoate
CID 11197116
methyl 2-(2-trimethylsilylethynyl)naphthalene-1-carboxylate
CID 66640173

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 139123759) is dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C(C)c2cc(C#C[Si](C)(C)C)c(C(C)=C3SC(C(=O)OC)=C(C(=O)OC)S3)cc2C#C[Si](C)(C)C)S1.
What is the InChIKey of dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is SZFDEGDFDVKHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O8S4Si2/c1-19(33-43-25(29(35)39-3)26(44-33)30(36)40-4)23-17-22(14-16-48(10,11)12)24(18-21(23)13-15-47(7,8)9)20(2)34-45-27(31(37)41-5)28(46-34)32(38)42-6/h17-18H,1-12H3.
What are the key properties of dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 759.11 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[4-[1-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]-2,5-bis(2-trimethylsilylethynyl)phenyl]ethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 139123759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).