dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C14H8O4S4Se4 — CID 101455391

IUPACdimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)[Se]C(=C2[Se]C=C[Se]2)[Se]3)S1
InChIInChI=1S/C14H8O4S4Se4/c1-17-7(15)5-6(8(16)18-2)20-9(19-5)10-21-11-12(22-10)26-14(25-11)13-23-3-4-24-13/h3-4H,1-2H3
InChIKeyVZFGLLSCSSOTCZ-UHFFFAOYSA-N
MW684.32 g/mol
LogP2.20
Rot. Bonds2

About dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 101455391) has the molecular formula C14H8O4S4Se4 and a molecular weight of 684.32 g/mol. Its IUPAC name is dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID101455391
Molecular FormulaC14H8O4S4Se4
Molecular Weight684.32 g/mol
Exact Mass687.60
IUPAC Namedimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)[Se]C(=C2[Se]C=C[Se]2)[Se]3)S1
InChIInChI=1S/C14H8O4S4Se4/c1-17-7(15)5-6(8(16)18-2)20-9(19-5)10-21-11-12(22-10)26-14(25-11)13-23-3-4-24-13/h3-4H,1-2H3
InChIKeyVZFGLLSCSSOTCZ-UHFFFAOYSA-N
XLogP2.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500684.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate with MolForge

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Related Compounds

Dimethyl 2-(1,3-dithiol-2-ylidene)-1,3-thiaselenole-4,5-dicarboxylate
CID 19024954
dimethyl 2-(3H-dithiolo[3,4-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 19024987
Dimethyl 2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 14289907
Dimethyl 2-[2-(1,3-dithiol-2-ylidene)-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 14977748
Dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-diselenole-4,5-dicarboxylate
CID 101455392
Dimethyl 2-[2-[4-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101479801
Dimethyl 2-[2-[4-[2-[[2-(1,3-dithiol-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101479802
Dimethyl 2-[2-([1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene)ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101576950
Dimethyl 2-[2-[2-(4,5-dimethyl-1,3-dithiol-2-ylidene)ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101688355
Dimethyl 2-[2-[2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]ethylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-5-ylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101688358
Dimethyl 2-[2-[5-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]ethylidene]-1,3-dithiole-4,5-dicarboxylate
CID 101688359

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 101455391) is dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC3=C(S2)[Se]C(=C2[Se]C=C[Se]2)[Se]3)S1.
What is the InChIKey of dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is VZFGLLSCSSOTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S4Se4/c1-17-7(15)5-6(8(16)18-2)20-9(19-5)10-21-11-12(22-10)26-14(25-11)13-23-3-4-24-13/h3-4H,1-2H3.
What are the key properties of dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 684.32 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 101455391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).