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

C21H16O9S4Se2 — CID 11146883

IUPACdimethyl 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
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(=C2[Se]C=C[Se]2)C(C=O)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C21H16O9S4Se2/c1-27-16(23)12-13(17(24)28-2)32-11(31-12)7-9(21-35-5-6-36-21)10(8-22)20-33-14(18(25)29-3)15(34-20)19(26)30-4/h5-8H,1-4H3
InChIKeyOCKBWKABRHWOQD-UHFFFAOYSA-N
MW698.54 g/mol
LogP2.42
Rot. Bonds7

About 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

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 (PubChem CID 11146883) has the molecular formula C21H16O9S4Se2 and a molecular weight of 698.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID11146883
Molecular FormulaC21H16O9S4Se2
Molecular Weight698.54 g/mol
Exact Mass699.80
IUPAC Namedimethyl 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
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(=C2[Se]C=C[Se]2)C(C=O)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C21H16O9S4Se2/c1-27-16(23)12-13(17(24)28-2)32-11(31-12)7-9(21-35-5-6-36-21)10(8-22)20-33-14(18(25)29-3)15(34-20)19(26)30-4/h5-8H,1-4H3
InChIKeyOCKBWKABRHWOQD-UHFFFAOYSA-N
XLogP2.42
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.54
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11115058
Dimethyl 2-[2-(1,3-diselenol-2-ylidene)-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
CID 11762416
Dimethyl 2-[2,4-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-(1,3-diselenol-2-ylidene)butylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101160240
Dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-ditellurol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 12964895
Dimethyl 2-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101160239
Dimethyl 2-[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-3-oxopropylidene]-1,3-dithiole-4,5-dicarboxylate
CID 122369580

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)SC(=CC(=C2[Se]C=C[Se]2)C(C=O)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.
What is the InChIKey of 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?
The InChIKey is OCKBWKABRHWOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O9S4Se2/c1-27-16(23)12-13(17(24)28-2)32-11(31-12)7-9(21-35-5-6-36-21)10(8-22)20-33-14(18(25)29-3)15(34-20)19(26)30-4/h5-8H,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 698.54 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11146883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).