4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole

C60H94S4 — CID 164831313

About 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole

4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole (PubChem CID 164831313) has the molecular formula C60H94S4 and a molecular weight of 943.68 g/mol. Its IUPAC name is 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole.

Molecular Properties

• Compound Name: 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole
• PubChem CID: 164831313
• Molecular Formula: C60H94S4
• Molecular Weight: 943.68 g/mol
• Exact Mass: 942.62
• IUPAC Name: 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole
• SMILES: CCCCCCCCCCc1cc(-c2c3cc(C)sc3c(-c3cc(CCCCCCCCCC)c(CCCCCCCCCC)s3)c3cc(C)sc23)sc1CCCCCCCCCC
• InChI: InChI=1S/C60H94S4/c1-7-11-15-19-23-27-31-35-39-49-45-55(63-53(49)41-37-33-29-25-21-17-13-9-3)57-51-43-47(5)62-60(51)58(52-44-48(6)61-59(52)57)56-46-50(40-36-32-28-24-20-16-12-8-2)54(64-56)42-38-34-30-26-22-18-14-10-4/h43-46H,7-42H2,1-6H3
• InChIKey: MXRPLZGSKCJKKL-UHFFFAOYSA-N
• XLogP: 22.92
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.68
LogP ≤ 5	22.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole?

The IUPAC name of 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole (CID 164831313) is 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole.

What is the SMILES notation for 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole?

The canonical SMILES for 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole is CCCCCCCCCCc1cc(-c2c3cc(C)sc3c(-c3cc(CCCCCCCCCC)c(CCCCCCCCCC)s3)c3cc(C)sc23)sc1CCCCCCCCCC.

What is the InChIKey of 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole?

The InChIKey is MXRPLZGSKCJKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H94S4/c1-7-11-15-19-23-27-31-35-39-49-45-55(63-53(49)41-37-33-29-25-21-17-13-9-3)57-51-43-47(5)62-60(51)58(52-44-48(6)61-59(52)57)56-46-50(40-36-32-28-24-20-16-12-8-2)54(64-56)42-38-34-30-26-22-18-14-10-4/h43-46H,7-42H2,1-6H3.

What are the key properties of 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole?

4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole has a molecular weight of 943.68 g/mol, XLogP of 22.92, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole is sourced from PubChem (CID 164831313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).