dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate

C36H34O16S8 — CID 177456825

IUPACdimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(CCCCC(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C36H34O16S8/c1-45-27(37)19-20(28(38)46-2)54-17(53-19)13-15(35-57-23(31(41)49-5)24(58-35)32(42)50-6)11-9-10-12-16(36-59-25(33(43)51-7)26(60-36)34(44)52-8)14-18-55-21(29(39)47-3)22(56-18)30(40)48-4/h13-14H,9-12H2,1-8H3
InChIKeyUPXQSUWHBZPMCG-UHFFFAOYSA-N
MW979.19 g/mol
LogP6.80
Rot. Bonds15

About dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 177456825) has the molecular formula C36H34O16S8 and a molecular weight of 979.19 g/mol. Its IUPAC name is dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID177456825
Molecular FormulaC36H34O16S8
Molecular Weight979.19 g/mol
Exact Mass977.96
IUPAC Namedimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(CCCCC(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C36H34O16S8/c1-45-27(37)19-20(28(38)46-2)54-17(53-19)13-15(35-57-23(31(41)49-5)24(58-35)32(42)50-6)11-9-10-12-16(36-59-25(33(43)51-7)26(60-36)34(44)52-8)14-18-55-21(29(39)47-3)22(56-18)30(40)48-4/h13-14H,9-12H2,1-8H3
InChIKeyUPXQSUWHBZPMCG-UHFFFAOYSA-N
XLogP6.80
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.19
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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'}

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Related Compounds

Dimethyl 2-[2,3,4,5,6-pentakis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]cyclohexylidene]-1,3-dithiole-4,5-dicarboxylate
CID 16164284
Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3,4-bis[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]butylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101511020
Dimethyl 2-[2,3,4-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]butylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101511021
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-[4-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2,3-bis(4,5-dimethyl-1,3-dithiol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate
CID 102189579
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
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-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate (CID 177456825) is dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC(CCCCC(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is UPXQSUWHBZPMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O16S8/c1-45-27(37)19-20(28(38)46-2)54-17(53-19)13-15(35-57-23(31(41)49-5)24(58-35)32(42)50-6)11-9-10-12-16(36-59-25(33(43)51-7)26(60-36)34(44)52-8)14-18-55-21(29(39)47-3)22(56-18)30(40)48-4/h13-14H,9-12H2,1-8H3.
What are the key properties of dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 979.19 g/mol, XLogP of 6.80, 15 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,7,8-tris[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]octylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 177456825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).