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

C55H77FO4S4 — CID 89136926

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

octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 89136926) has the molecular formula C55H77FO4S4 and a molecular weight of 949.48 g/mol. Its IUPAC name is octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
• PubChem CID: 89136926
• Molecular Formula: C55H77FO4S4
• Molecular Weight: 949.48 g/mol
• Exact Mass: 948.47
• IUPAC Name: octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
• SMILES: CCCCCCCCCCCCOc1c2cc3sc(-c4sc(C)c5sc(C(=O)OCCCCCCCC)c(F)c45)cc3cc2c(OCCCCCCCCCCCC)c2sc(C)cc12
• InChI: InChI=1S/C55H77FO4S4/c1-6-9-12-15-18-20-22-24-27-29-32-58-49-43-38-45-41(36-42(43)50(52-44(49)35-39(4)61-52)59-33-30-28-25-23-21-19-16-13-10-7-2)37-46(63-45)53-47-48(56)54(64-51(47)40(5)62-53)55(57)60-34-31-26-17-14-11-8-3/h35-38H,6-34H2,1-5H3
• InChIKey: FYGUIKCXNQLQLL-UHFFFAOYSA-N
• XLogP: 20.09
• TPSA: 44.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.48
LogP ≤ 5	20.09
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 octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate?

The IUPAC name of octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 89136926) is octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate.

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

The canonical SMILES for octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCOc1c2cc3sc(-c4sc(C)c5sc(C(=O)OCCCCCCCC)c(F)c45)cc3cc2c(OCCCCCCCCCCCC)c2sc(C)cc12.

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

The InChIKey is FYGUIKCXNQLQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H77FO4S4/c1-6-9-12-15-18-20-22-24-27-29-32-58-49-43-38-45-41(36-42(43)50(52-44(49)35-39(4)61-52)59-33-30-28-25-23-21-19-16-13-10-7-2)37-46(63-45)53-47-48(56)54(64-51(47)40(5)62-53)55(57)60-34-31-26-17-14-11-8-3/h35-38H,6-34H2,1-5H3.

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

octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 949.48 g/mol, XLogP of 20.09, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 4-(4,10-didodecoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 89136926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).