octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate

C43H60O4S4 — CID 70957869

About octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate

octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate (PubChem CID 70957869) has the molecular formula C43H60O4S4 and a molecular weight of 769.22 g/mol. Its IUPAC name is octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate
• PubChem CID: 70957869
• Molecular Formula: C43H60O4S4
• Molecular Weight: 769.22 g/mol
• Exact Mass: 768.34
• IUPAC Name: octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate
• SMILES: CCCCCCCCOC(=O)c1cc2c(-c3cc4c(OCCCCCCCC)c5sc(C)cc5c(OCCCCCCCC)c4s3)sc(C)c2s1
• InChI: InChI=1S/C43H60O4S4/c1-6-9-12-15-18-21-24-45-37-32-27-30(4)48-41(32)38(46-25-22-19-16-13-10-7-2)33-28-35(50-42(33)37)40-34-29-36(51-39(34)31(5)49-40)43(44)47-26-23-20-17-14-11-8-3/h27-29H,6-26H2,1-5H3
• InChIKey: XIJRBVOLWFDNRS-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 44.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.22
LogP ≤ 5	15.67
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 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate?

The IUPAC name of octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate (CID 70957869) is octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate.

What is the SMILES notation for octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate?

The canonical SMILES for octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCOC(=O)c1cc2c(-c3cc4c(OCCCCCCCC)c5sc(C)cc5c(OCCCCCCCC)c4s3)sc(C)c2s1.

What is the InChIKey of octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate?

The InChIKey is XIJRBVOLWFDNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O4S4/c1-6-9-12-15-18-21-24-45-37-32-27-30(4)48-41(32)38(46-25-22-19-16-13-10-7-2)33-28-35(50-42(33)37)40-34-29-36(51-39(34)31(5)49-40)43(44)47-26-23-20-17-14-11-8-3/h27-29H,6-26H2,1-5H3.

What are the key properties of octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate?

octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 769.22 g/mol, XLogP of 15.67, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 6-methyl-4-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 70957869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).