dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C34H52O4S4Si2 — CID 102183448

IUPACdioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)SC(=C2SC(C#C[Si](C)(C)C)=C(C#C[Si](C)(C)C)S2)S1
InChIInChI=1S/C34H52O4S4Si2/c1-9-11-13-15-17-19-23-37-31(35)29-30(32(36)38-24-20-18-16-14-12-10-2)42-34(41-29)33-39-27(21-25-43(3,4)5)28(40-33)22-26-44(6,7)8/h9-20,23-24H2,1-8H3
InChIKeyQQHBKWHJMGYECX-UHFFFAOYSA-N
MW709.23 g/mol
LogP11.07
Rot. Bonds16

About dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102183448) has the molecular formula C34H52O4S4Si2 and a molecular weight of 709.23 g/mol. Its IUPAC name is dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID102183448
Molecular FormulaC34H52O4S4Si2
Molecular Weight709.23 g/mol
Exact Mass708.23
IUPAC Namedioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)SC(=C2SC(C#C[Si](C)(C)C)=C(C#C[Si](C)(C)C)S2)S1
InChIInChI=1S/C34H52O4S4Si2/c1-9-11-13-15-17-19-23-37-31(35)29-30(32(36)38-24-20-18-16-14-12-10-2)42-34(41-29)33-39-27(21-25-43(3,4)5)28(40-33)22-26-44(6,7)8/h9-20,23-24H2,1-8H3
InChIKeyQQHBKWHJMGYECX-UHFFFAOYSA-N
XLogP11.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.23
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Dibutyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 12128935
Didodecyl 2-[1,5-bis[tri(propan-2-yl)silyl]penta-1,4-diyn-3-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101192548
Dioctyl 2-(4,5-diethynyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 102183449

Frequently Asked Questions

What is the IUPAC name of dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102183448) is dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCCCCCCCOC(=O)C1=C(C(=O)OCCCCCCCC)SC(=C2SC(C#C[Si](C)(C)C)=C(C#C[Si](C)(C)C)S2)S1.
What is the InChIKey of dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is QQHBKWHJMGYECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52O4S4Si2/c1-9-11-13-15-17-19-23-37-31(35)29-30(32(36)38-24-20-18-16-14-12-10-2)42-34(41-29)33-39-27(21-25-43(3,4)5)28(40-33)22-26-44(6,7)8/h9-20,23-24H2,1-8H3.
What are the key properties of dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 709.23 g/mol, XLogP of 11.07, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl 2-[4,5-bis(2-trimethylsilylethynyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102183448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).