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

C14H8O4S2Se6 — CID 101455392

IUPACdimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-diselenole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[Se]C(=C2SC3=C(S2)[Se]C(=C2[Se]C=C[Se]2)[Se]3)[Se]1
InChIInChI=1S/C14H8O4S2Se6/c1-17-7(15)5-6(8(16)18-2)24-12(23-5)9-19-10-11(20-9)26-14(25-10)13-21-3-4-22-13/h3-4H,1-2H3
InChIKeyHFANPDRJGDRKIJ-UHFFFAOYSA-N
MW778.11 g/mol
LogP0.14
Rot. Bonds2

About 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

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 (PubChem CID 101455392) has the molecular formula C14H8O4S2Se6 and a molecular weight of 778.11 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-diselenole-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-diselenole-4,5-dicarboxylate
PubChem CID101455392
Molecular FormulaC14H8O4S2Se6
Molecular Weight778.11 g/mol
Exact Mass783.49
IUPAC Namedimethyl 2-[5-(1,3-diselenol-2-ylidene)-[1,3]diselenolo[4,5-d][1,3]dithiol-2-ylidene]-1,3-diselenole-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[Se]C(=C2SC3=C(S2)[Se]C(=C2[Se]C=C[Se]2)[Se]3)[Se]1
InChIInChI=1S/C14H8O4S2Se6/c1-17-7(15)5-6(8(16)18-2)24-12(23-5)9-19-10-11(20-9)26-14(25-10)13-21-3-4-22-13/h3-4H,1-2H3
InChIKeyHFANPDRJGDRKIJ-UHFFFAOYSA-N
XLogP0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.11
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-diselenole-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-[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-dithiole-4,5-dicarboxylate
CID 101455391

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-diselenole-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-diselenole-4,5-dicarboxylate (CID 101455392) is 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.
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-diselenole-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-diselenole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)[Se]C(=C2SC3=C(S2)[Se]C(=C2[Se]C=C[Se]2)[Se]3)[Se]1.
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-diselenole-4,5-dicarboxylate?
The InChIKey is HFANPDRJGDRKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8O4S2Se6/c1-17-7(15)5-6(8(16)18-2)24-12(23-5)9-19-10-11(20-9)26-14(25-10)13-21-3-4-22-13/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-diselenole-4,5-dicarboxylate?
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 has a molecular weight of 778.11 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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-diselenole-4,5-dicarboxylate is sourced from PubChem (CID 101455392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).