dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate

C38H28O16S12 — CID 102045373

About dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 102045373) has the molecular formula C38H28O16S12 and a molecular weight of 1125.43 g/mol. Its IUPAC name is dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
• PubChem CID: 102045373
• Molecular Formula: C38H28O16S12
• Molecular Weight: 1125.43 g/mol
• Exact Mass: 1123.80
• IUPAC Name: dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)SC(=CC(C=C2SC3=C(S2)SC(=CC(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S3)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1
• InChI: InChI=1S/C38H28O16S12/c1-47-27(39)19-20(28(40)48-2)56-15(55-19)9-13(35-63-23(31(43)51-5)24(64-35)32(44)52-6)11-17-59-37-38(60-17)62-18(61-37)12-14(36-65-25(33(45)53-7)26(66-36)34(46)54-8)10-16-57-21(29(41)49-3)22(58-16)30(42)50-4/h9-12H,1-8H3/b17-11-,18-12+
• InChIKey: ZCGXOWYXPIZORX-MJZABRMRSA-N
• XLogP: 9.01
• TPSA: 210.40 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.43
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_one_A(1)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate (CID 102045373) is dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate.

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

The canonical SMILES for dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)SC(=CC(C=C2SC3=C(S2)SC(=CC(C=C2SC(C(=O)OC)=C(C(=O)OC)S2)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S3)=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1.

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

The InChIKey is ZCGXOWYXPIZORX-MJZABRMRSA-N. The full InChI is InChI=1S/C38H28O16S12/c1-47-27(39)19-20(28(40)48-2)56-15(55-19)9-13(35-63-23(31(43)51-5)24(64-35)32(44)52-6)11-17-59-37-38(60-17)62-18(61-37)12-14(36-65-25(33(45)53-7)26(66-36)34(46)54-8)10-16-57-21(29(41)49-3)22(58-16)30(42)50-4/h9-12H,1-8H3/b17-11-,18-12+.

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

dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 1125.43 g/mol, XLogP of 9.01, 12 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[3-[5-[2,3-bis[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-[1,3]dithiolo[4,5-d][1,3]dithiol-2-ylidene]-2-[4,5-bis(methoxycarbonyl)-1,3-dithiol-2-ylidene]propylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 102045373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).