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

C39H45FO4S4 — CID 70957929

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

dodecyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (PubChem CID 70957929) has the molecular formula C39H45FO4S4 and a molecular weight of 725.05 g/mol. Its IUPAC name is dodecyl 4-(4,10-diethoxy-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: dodecyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
• PubChem CID: 70957929
• Molecular Formula: C39H45FO4S4
• Molecular Weight: 725.05 g/mol
• Exact Mass: 724.22
• IUPAC Name: dodecyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
• SMILES: CCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6sc(C)cc6c(OCC)c5cc4s3)c2c1F
• InChI: InChI=1S/C39H45FO4S4/c1-6-9-10-11-12-13-14-15-16-17-18-44-39(41)38-32(40)31-35(48-38)24(5)46-37(31)30-21-25-20-26-27(22-29(25)47-30)33(42-7-2)28-19-23(4)45-36(28)34(26)43-8-3/h19-22H,6-18H2,1-5H3
• InChIKey: VSYNYENSVIJTBJ-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 44.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.05
LogP ≤ 5	13.84
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-diethoxy-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 dodecyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate (CID 70957929) is dodecyl 4-(4,10-diethoxy-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 dodecyl 4-(4,10-diethoxy-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 dodecyl 4-(4,10-diethoxy-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCC)c6sc(C)cc6c(OCC)c5cc4s3)c2c1F.

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

The InChIKey is VSYNYENSVIJTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45FO4S4/c1-6-9-10-11-12-13-14-15-16-17-18-44-39(41)38-32(40)31-35(48-38)24(5)46-37(31)30-21-25-20-26-27(22-29(25)47-30)33(42-7-2)28-19-23(4)45-36(28)34(26)43-8-3/h19-22H,6-18H2,1-5H3.

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

dodecyl 4-(4,10-diethoxy-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 725.05 g/mol, XLogP of 13.84, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for dodecyl 4-(4,10-diethoxy-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 70957929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).