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

C36H28O17S8 — CID 102045378

IUPACdimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)c2ccc(C(C=C3SC(C(=O)OC)=C(C(=O)OC)S3)=C3SC(C(=O)OC)=C(C(=O)OC)S3)o2)S1
InChIInChI=1S/C36H28O17S8/c1-45-27(37)19-20(28(38)46-2)55-17(54-19)11-13(35-58-23(31(41)49-5)24(59-35)32(42)50-6)15-9-10-16(53-15)14(36-60-25(33(43)51-7)26(61-36)34(44)52-8)12-18-56-21(29(39)47-3)22(57-18)30(40)48-4/h9-12H,1-8H3
InChIKeyDBQRFZUQMXLMJE-UHFFFAOYSA-N
MW989.14 g/mol
LogP6.45
Rot. Bonds12

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

dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102045378) has the molecular formula C36H28O17S8 and a molecular weight of 989.14 g/mol. Its IUPAC name is dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID102045378
Molecular FormulaC36H28O17S8
Molecular Weight989.14 g/mol
Exact Mass987.91
IUPAC Namedimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)c2ccc(C(C=C3SC(C(=O)OC)=C(C(=O)OC)S3)=C3SC(C(=O)OC)=C(C(=O)OC)S3)o2)S1
InChIInChI=1S/C36H28O17S8/c1-45-27(37)19-20(28(38)46-2)55-17(54-19)11-13(35-58-23(31(41)49-5)24(59-35)32(42)50-6)15-9-10-16(53-15)14(36-60-25(33(43)51-7)26(61-36)34(44)52-8)12-18-56-21(29(39)47-3)22(57-18)30(40)48-4/h9-12H,1-8H3
InChIKeyDBQRFZUQMXLMJE-UHFFFAOYSA-N
XLogP6.45
TPSA223.54 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.14
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

dimethyl thiirene-2,3-dicarboxylate
CID 71322546
dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)-4-oxobutylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11146883
dimethyl 2-[6-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]hexa-2,4-diynylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11191448
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
dimethyl 2-([1,3]dithiolo[4,5-c]furan-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 15314866
bis(5,6-bis(methoxycarbonyl)-1,4-dithiine-2,3-dithiolate);nickel
CID 134868916
dimethyl 2-[[3-[[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]methyl]thieno[3,4-b]quinoxalin-1-yl]methylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11763649
methyl 5-(4-hydroxybut-2-en-2-yl)furan-2-carboxylate
CID 163195882
ethane;methyl 5-pent-2-en-2-ylfuran-2-carboxylate
CID 91473500
methyl 2-[10-(4,5-dimethyl-1,3-dithiol-2-ylidene)anthracen-9-ylidene]-5-methyl-1,3-dithiole-4-carboxylate
CID 15417467
methyl 5-(2-methyl-3-oxoprop-1-enyl)furan-2-carboxylate
CID 79331405

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102045378) is dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)c2ccc(C(C=C3SC(C(=O)OC)=C(C(=O)OC)S3)=C3SC(C(=O)OC)=C(C(=O)OC)S3)o2)S1.
What is the InChIKey of dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is DBQRFZUQMXLMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28O17S8/c1-45-27(37)19-20(28(38)46-2)55-17(54-19)11-13(35-58-23(31(41)49-5)24(59-35)32(42)50-6)15-9-10-16(53-15)14(36-60-25(33(43)51-7)26(61-36)34(44)52-8)12-18-56-21(29(39)47-3)22(57-18)30(40)48-4/h9-12H,1-8H3.
What are the key properties of dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 989.14 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-[5-[1,2-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethyl]furan-2-yl]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102045378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).