dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate

C29H24O12S6Se2 — CID 11768179

IUPACdimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(=C2[Se]C=C[Se]2)C(/C=C/C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C29H24O12S6Se2/c1-36-22(30)16-17(23(31)37-2)43-14(42-16)8-7-12(28-46-20(26(34)40-5)21(47-28)27(35)41-6)13(29-48-9-10-49-29)11-15-44-18(24(32)38-3)19(45-15)25(33)39-4/h7-11,14H,1-6H3/b8-7+
InChIKeyGLOJEHBIUPJICF-BQYQJAHWSA-N
MW914.82 g/mol
LogP4.14
Rot. Bonds10

About dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 11768179) has the molecular formula C29H24O12S6Se2 and a molecular weight of 914.82 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID11768179
Molecular FormulaC29H24O12S6Se2
Molecular Weight914.82 g/mol
Exact Mass915.79
IUPAC Namedimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=CC(=C2[Se]C=C[Se]2)C(/C=C/C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
InChIInChI=1S/C29H24O12S6Se2/c1-36-22(30)16-17(23(31)37-2)43-14(42-16)8-7-12(28-46-20(26(34)40-5)21(47-28)27(35)41-6)13(29-48-9-10-49-29)11-15-44-18(24(32)38-3)19(45-15)25(33)39-4/h7-11,14H,1-6H3/b8-7+
InChIKeyGLOJEHBIUPJICF-BQYQJAHWSA-N
XLogP4.14
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.82
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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': 'heavy_metal', 'substructure': 'N/A'}

Analyze dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-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-[2,4-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
[(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten;carbon monoxide
CID 11170471
[(E)-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-4-[4,5-bis(methoxycarbonyl)-2-methylsulfanyl-1,3-dithiol-2-yl]-1-methoxybut-3-enylidene]tungsten
CID 11170472

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate (CID 11768179) is dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC(=C2[Se]C=C[Se]2)C(/C=C/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-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is GLOJEHBIUPJICF-BQYQJAHWSA-N. The full InChI is InChI=1S/C29H24O12S6Se2/c1-36-22(30)16-17(23(31)37-2)43-14(42-16)8-7-12(28-46-20(26(34)40-5)21(47-28)27(35)41-6)13(29-48-9-10-49-29)11-15-44-18(24(32)38-3)19(45-15)25(33)39-4/h7-11,14H,1-6H3/b8-7+.
What are the key properties of dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 914.82 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-yl]-3-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-2-(1,3-diselenol-2-ylidene)pent-4-enylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 11768179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).