dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate

C36H40O8S12 — CID 102395150

IUPACdimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(SC(=CC(C=C4SC(C(=O)OC)=C(C(=O)OC)S4)=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1
InChIInChI=1S/C36H40O8S12/c1-7-9-11-13-15-45-31-32(46-16-14-12-10-8-2)54-35(53-31)36-55-33-34(56-36)50-21(49-33)18-19(30-51-24(28(39)43-5)25(52-30)29(40)44-6)17-20-47-22(26(37)41-3)23(48-20)27(38)42-4/h17-18H,7-16H2,1-6H3
InChIKeyQYUQXUUTKMMRQE-UHFFFAOYSA-N
MW985.51 g/mol
LogP13.40
Rot. Bonds18

About dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102395150) has the molecular formula C36H40O8S12 and a molecular weight of 985.51 g/mol. Its IUPAC name is dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID102395150
Molecular FormulaC36H40O8S12
Molecular Weight985.51 g/mol
Exact Mass983.94
IUPAC Namedimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(SC(=CC(C=C4SC(C(=O)OC)=C(C(=O)OC)S4)=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1
InChIInChI=1S/C36H40O8S12/c1-7-9-11-13-15-45-31-32(46-16-14-12-10-8-2)54-35(53-31)36-55-33-34(56-36)50-21(49-33)18-19(30-51-24(28(39)43-5)25(52-30)29(40)44-6)17-20-47-22(26(37)41-3)23(48-20)27(38)42-4/h17-18H,7-16H2,1-6H3
InChIKeyQYUQXUUTKMMRQE-UHFFFAOYSA-N
XLogP13.40
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500985.51
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[5-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101479795
Dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102045373
Dimethyl 2-[1-[5-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-3-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propan-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102045375
Dimethyl 2-[3-[5-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102045376
Dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate
CID 177456825
Dimethyl 2-[2-[2,7-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-8-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]octylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 177535503

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102395150) is dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate is CCCCCCSC1=C(SCCCCCC)SC(=C2SC3=C(SC(=CC(C=C4SC(C(=O)OC)=C(C(=O)OC)S4)=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1.
What is the InChIKey of dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is QYUQXUUTKMMRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O8S12/c1-7-9-11-13-15-45-31-32(46-16-14-12-10-8-2)54-35(53-31)36-55-33-34(56-36)50-21(49-33)18-19(30-51-24(28(39)43-5)25(52-30)29(40)44-6)17-20-47-22(26(37)41-3)23(48-20)27(38)42-4/h17-18H,7-16H2,1-6H3.
What are the key properties of dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 985.51 g/mol, XLogP of 13.40, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[5-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102395150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).