dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

C45H36O16S24 — CID 132545465

About dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 132545465) has the molecular formula C45H36O16S24 and a molecular weight of 1602.37 g/mol. Its IUPAC name is dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 132545465
• Molecular Formula: C45H36O16S24
• Molecular Weight: 1602.37 g/mol
• Exact Mass: 1599.53
• IUPAC Name: dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=C2SC(SC)=C(SCSC3=C(SCSC4=C(SCSC5=C(SC)SC(=C6SC(C(=O)OC)=C(C(=O)OC)S6)S5)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1
• InChI: InChI=1S/C45H36O16S24/c1-54-22(46)14-15(23(47)55-2)71-38(70-14)42-78-30(62-9)32(80-42)64-11-66-34-36(84-44(82-34)40-74-18(26(50)58-5)19(75-40)27(51)59-6)68-13-69-37-35(83-45(85-37)41-76-20(28(52)60-7)21(77-41)29(53)61-8)67-12-65-33-31(63-10)79-43(81-33)39-72-16(24(48)56-3)17(73-39)25(49)57-4/h11-13H2,1-10H3
• InChIKey: BUDPUOUNMAQRIM-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 210.40 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.37
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The IUPAC name of dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 132545465) is dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

What is the SMILES notation for dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=C2SC(SC)=C(SCSC3=C(SCSC4=C(SCSC5=C(SC)SC(=C6SC(C(=O)OC)=C(C(=O)OC)S6)S5)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(C(=O)OC)=C(C(=O)OC)S4)S3)S2)S1.

What is the InChIKey of dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The InChIKey is BUDPUOUNMAQRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36O16S24/c1-54-22(46)14-15(23(47)55-2)71-38(70-14)42-78-30(62-9)32(80-42)64-11-66-34-36(84-44(82-34)40-74-18(26(50)58-5)19(75-40)27(51)59-6)68-13-69-37-35(83-45(85-37)41-76-20(28(52)60-7)21(77-41)29(53)61-8)67-12-65-33-31(63-10)79-43(81-33)39-72-16(24(48)56-3)17(73-39)25(49)57-4/h11-13H2,1-10H3.

What are the key properties of dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 1602.37 g/mol, XLogP of 17.07, 22 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[4-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 132545465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).