dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate

C20H14Br2O8S4Se2 — CID 11018285

IUPACdimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(Br)C(=C2[Se]C=C[Se]2)C(Br)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C20H14Br2O8S4Se2/c1-27-14(23)10-11(15(24)28-2)32-18(31-10)8(21)7(20-35-5-6-36-20)9(22)19-33-12(16(25)29-3)13(34-19)17(26)30-4/h5-6H,1-4H3
InChIKeyZHHSPTMRFITGSX-UHFFFAOYSA-N
MW828.32 g/mol
LogP4.29
Rot. Bonds6

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

dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11018285) has the molecular formula C20H14Br2O8S4Se2 and a molecular weight of 828.32 g/mol. Its IUPAC name is dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID11018285
Molecular FormulaC20H14Br2O8S4Se2
Molecular Weight828.32 g/mol
Exact Mass827.63
IUPAC Namedimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C(Br)C(=C2[Se]C=C[Se]2)C(Br)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C20H14Br2O8S4Se2/c1-27-14(23)10-11(15(24)28-2)32-18(31-10)8(21)7(20-35-5-6-36-20)9(22)19-33-12(16(25)29-3)13(34-19)17(26)30-4/h5-6H,1-4H3
InChIKeyZHHSPTMRFITGSX-UHFFFAOYSA-N
XLogP4.29
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.32
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate (CID 11018285) is dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C(Br)C(=C2[Se]C=C[Se]2)C(Br)=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]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is ZHHSPTMRFITGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Br2O8S4Se2/c1-27-14(23)10-11(15(24)28-2)32-18(31-10)8(21)7(20-35-5-6-36-20)9(22)19-33-12(16(25)29-3)13(34-19)17(26)30-4/h5-6H,1-4H3.
What are the key properties of dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 828.32 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-1,3-dibromo-2-(1,3-diselenol-2-ylidene)propylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11018285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).