dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate

C59H86O4S4 — CID 89136921

About dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate

dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 89136921) has the molecular formula C59H86O4S4 and a molecular weight of 987.60 g/mol. Its IUPAC name is dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
• PubChem CID: 89136921
• Molecular Formula: C59H86O4S4
• Molecular Weight: 987.60 g/mol
• Exact Mass: 986.54
• IUPAC Name: dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate
• SMILES: CCCCCCCCCCCCOC(=O)c1cc2c(-c3cc4cc5c(OCCCCCCCCCCCC)c6sc(C)cc6c(OCCCCCCCCCCCC)c5cc4s3)sc(C)c2s1
• InChI: InChI=1S/C59H86O4S4/c1-6-9-12-15-18-21-24-27-30-33-36-61-54-48-42-51-46(40-47(48)55(58-49(54)39-44(4)64-58)62-37-34-31-28-25-22-19-16-13-10-7-2)41-52(66-51)57-50-43-53(67-56(50)45(5)65-57)59(60)63-38-35-32-29-26-23-20-17-14-11-8-3/h39-43H,6-38H2,1-5H3
• InChIKey: XTSOSJPTNQJYSV-UHFFFAOYSA-N
• XLogP: 21.51
• TPSA: 44.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.60
LogP ≤ 5	21.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?

The IUPAC name of dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 89136921) is dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate.

What is the SMILES notation for dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?

The canonical SMILES for dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCOC(=O)c1cc2c(-c3cc4cc5c(OCCCCCCCCCCCC)c6sc(C)cc6c(OCCCCCCCCCCCC)c5cc4s3)sc(C)c2s1.

What is the InChIKey of dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?

The InChIKey is XTSOSJPTNQJYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H86O4S4/c1-6-9-12-15-18-21-24-27-30-33-36-61-54-48-42-51-46(40-47(48)55(58-49(54)39-44(4)64-58)62-37-34-31-28-25-22-19-16-13-10-7-2)41-52(66-51)57-50-43-53(67-56(50)45(5)65-57)59(60)63-38-35-32-29-26-23-20-17-14-11-8-3/h39-43H,6-38H2,1-5H3.

What are the key properties of dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate?

dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 987.60 g/mol, XLogP of 21.51, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-6-methylthieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 89136921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).