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

C72H60O16S48 — CID 122400651

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

dimethyl 2-[4-[[2-[4-[[5-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 122400651) has the molecular formula C72H60O16S48 and a molecular weight of 2720.47 g/mol. Its IUPAC name is dimethyl 2-[4-[[2-[4-[[5-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[4-[[2-[4-[[5-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 122400651
• Molecular Formula: C72H60O16S48
• Molecular Weight: 2720.47 g/mol
• Exact Mass: 2715.05
• IUPAC Name: dimethyl 2-[4-[[2-[4-[[5-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-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(SC)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(SC)=C(SCSC5=C(SCSC6=C(SC)SC(=C7SC(SCSC8=C(SC)SC(=C9SC(C(=O)OC)=C(C(=O)OC)S9)S8)=C(SCSC8=C(SC)SC(=C9SC(C(=O)OC)=C(C(=O)OC)S9)S8)S7)S6)SC(=C6SC(SC)=C(SC)S6)S5)S4)S3)S2)S1
• InChI: InChI=1S/C72H60O16S48/c1-81-31(73)23-24(32(74)82-2)110-59(109-23)63-119-41(91-11)47(125-63)97-17-105-55-56(106-18-98-48-42(92-12)120-64(126-48)60-111-25(33(75)83-3)26(112-60)34(76)84-4)134-71(133-55)68-123-45(95-15)51(129-68)101-21-103-53-54(132-70(131-53)67-117-39(89-9)40(90-10)118-67)104-22-102-52-46(96-16)124-69(130-52)72-135-57(107-19-99-49-43(93-13)121-65(127-49)61-113-27(35(77)85-5)28(114-61)36(78)86-6)58(136-72)108-20-100-50-44(94-14)122-66(128-50)62-115-29(37(79)87-7)30(116-62)38(80)88-8/h17-22H2,1-16H3
• InChIKey: NARBBKXDMXOISL-UHFFFAOYSA-N
• XLogP: 36.54
• TPSA: 210.40 Ų
• H-Bond Acceptors: 64
• Rotatable Bonds: 40
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2720.47
LogP ≤ 5	36.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	64

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

The IUPAC name of dimethyl 2-[4-[[2-[4-[[5-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 122400651) is dimethyl 2-[4-[[2-[4-[[5-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-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-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate?

The canonical SMILES for dimethyl 2-[4-[[2-[4-[[5-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-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(SC)SC(=C5SC(C(=O)OC)=C(C(=O)OC)S5)S4)SC(=C4SC(SC)=C(SCSC5=C(SCSC6=C(SC)SC(=C7SC(SCSC8=C(SC)SC(=C9SC(C(=O)OC)=C(C(=O)OC)S9)S8)=C(SCSC8=C(SC)SC(=C9SC(C(=O)OC)=C(C(=O)OC)S9)S8)S7)S6)SC(=C6SC(SC)=C(SC)S6)S5)S4)S3)S2)S1.

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

The InChIKey is NARBBKXDMXOISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H60O16S48/c1-81-31(73)23-24(32(74)82-2)110-59(109-23)63-119-41(91-11)47(125-63)97-17-105-55-56(106-18-98-48-42(92-12)120-64(126-48)60-111-25(33(75)83-3)26(112-60)34(76)84-4)134-71(133-55)68-123-45(95-15)51(129-68)101-21-103-53-54(132-70(131-53)67-117-39(89-9)40(90-10)118-67)104-22-102-52-46(96-16)124-69(130-52)72-135-57(107-19-99-49-43(93-13)121-65(127-49)61-113-27(35(77)85-5)28(114-61)36(78)86-6)58(136-72)108-20-100-50-44(94-14)122-66(128-50)62-115-29(37(79)87-7)30(116-62)38(80)88-8/h17-22H2,1-16H3.

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

dimethyl 2-[4-[[2-[4-[[5-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 2720.47 g/mol, XLogP of 36.54, 40 rotatable bonds, 0 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[4-[[2-[4-[[5-[[2-[4,5-bis[[2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-1,3-dithiol-2-ylidene]-5-methylsulfanyl-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-2-[4,5-bis(methylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]sulfanylmethylsulfanyl]-5-methylsulfanyl-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]-5-methylsulfanyl-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 122400651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).