octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate

C55H71FO4S4 — CID 118344786

About octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate

octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate (PubChem CID 118344786) has the molecular formula C55H71FO4S4 and a molecular weight of 943.43 g/mol. Its IUPAC name is octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
• PubChem CID: 118344786
• Molecular Formula: C55H71FO4S4
• Molecular Weight: 943.43 g/mol
• Exact Mass: 942.42
• IUPAC Name: octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
• SMILES: CCCCCCCCOC(=O)c1sc2c(-c3cc4c(-c5ccc(CCC(C)CCCC(C)C)o5)c5sc(C)cc5c(-c5ccc(CCC(C)CCCC(C)C)o5)c4s3)sc(C)c2c1F
• InChI: InChI=1S/C55H71FO4S4/c1-10-11-12-13-14-15-30-58-55(57)54-49(56)46-38(9)62-52(53(46)64-54)45-32-42-48(44-29-27-40(60-44)25-23-36(7)21-17-19-34(4)5)50-41(31-37(8)61-50)47(51(42)63-45)43-28-26-39(59-43)24-22-35(6)20-16-18-33(2)3/h26-29,31-36H,10-25,30H2,1-9H3
• InChIKey: DFJAZGBXXNPJBT-UHFFFAOYSA-N
• XLogP: 19.64
• TPSA: 52.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.43
LogP ≤ 5	19.64
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-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?

The IUPAC name of octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate (CID 118344786) is octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate.

What is the SMILES notation for octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?

The canonical SMILES for octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate is CCCCCCCCOC(=O)c1sc2c(-c3cc4c(-c5ccc(CCC(C)CCCC(C)C)o5)c5sc(C)cc5c(-c5ccc(CCC(C)CCCC(C)C)o5)c4s3)sc(C)c2c1F.

What is the InChIKey of octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?

The InChIKey is DFJAZGBXXNPJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H71FO4S4/c1-10-11-12-13-14-15-30-58-55(57)54-49(56)46-38(9)62-52(53(46)64-54)45-32-42-48(44-29-27-40(60-44)25-23-36(7)21-17-19-34(4)5)50-41(31-37(8)61-50)47(51(42)63-45)43-28-26-39(59-43)24-22-35(6)20-16-18-33(2)3/h26-29,31-36H,10-25,30H2,1-9H3.

What are the key properties of octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?

octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 943.43 g/mol, XLogP of 19.64, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 118344786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).