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

C28H22O12S6Se2 — CID 101160240

About 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

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 (PubChem CID 101160240) has the molecular formula C28H22O12S6Se2 and a molecular weight of 900.79 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 101160240
• Molecular Formula: C28H22O12S6Se2
• Molecular Weight: 900.79 g/mol
• Exact Mass: 901.78
• IUPAC Name: 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
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=CC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2[Se]C=C[Se]2)S1
• InChI: InChI=1S/C28H22O12S6Se2/c1-35-21(29)15-16(22(30)36-2)42-13(41-15)9-11(27-45-19(25(33)39-5)20(46-27)26(34)40-6)12(28-47-7-8-48-28)10-14-43-17(23(31)37-3)18(44-14)24(32)38-4/h7-10H,1-6H3
• InChIKey: SOQMXVMFNKTRGJ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 157.80 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.79
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C(C(=O)OC)SC(=CC(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2[Se]C=C[Se]2)S1.

What is the InChIKey of 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?

The InChIKey is SOQMXVMFNKTRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O12S6Se2/c1-35-21(29)15-16(22(30)36-2)42-13(41-15)9-11(27-45-19(25(33)39-5)20(46-27)26(34)40-6)12(28-47-7-8-48-28)10-14-43-17(23(31)37-3)18(44-14)24(32)38-4/h7-10H,1-6H3.

What are the key properties of 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?

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 has a molecular weight of 900.79 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 101160240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).