dodecyl 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

C59H85FO4S4 — CID 89136878

IUPACdodecyl 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
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCCCCCC)c6sc(C)cc6c(OCCCCCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C59H85FO4S4/c1-6-9-12-15-18-21-24-27-30-33-36-62-53-47-42-49-45(40-46(47)54(56-48(53)39-43(4)65-56)63-37-34-31-28-25-22-19-16-13-10-7-2)41-50(67-49)57-51-52(60)58(68-55(51)44(5)66-57)59(61)64-38-35-32-29-26-23-20-17-14-11-8-3/h39-42H,6-38H2,1-5H3
InChIKeyDKYFIQGTDVZQKK-UHFFFAOYSA-N
MW1005.59 g/mol
LogP21.65
Rot. Bonds37

About dodecyl 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

dodecyl 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 89136878) has the molecular formula C59H85FO4S4 and a molecular weight of 1005.59 g/mol. Its IUPAC name is dodecyl 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 Namedodecyl 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 CID89136878
Molecular FormulaC59H85FO4S4
Molecular Weight1005.59 g/mol
Exact Mass1004.53
IUPAC Namedodecyl 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
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCCCCCC)c6sc(C)cc6c(OCCCCCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C59H85FO4S4/c1-6-9-12-15-18-21-24-27-30-33-36-62-53-47-42-49-45(40-46(47)54(56-48(53)39-43(4)65-56)63-37-34-31-28-25-22-19-16-13-10-7-2)41-50(67-49)57-51-52(60)58(68-55(51)44(5)66-57)59(61)64-38-35-32-29-26-23-20-17-14-11-8-3/h39-42H,6-38H2,1-5H3
InChIKeyDKYFIQGTDVZQKK-UHFFFAOYSA-N
XLogP21.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.59
LogP ≤ 521.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dodecyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecyl 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 dodecyl 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 89136878) is dodecyl 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 dodecyl 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 dodecyl 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 CCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCCCCCC)c6sc(C)cc6c(OCCCCCCCCCCCC)c5cc4s3)c2c1F.
What is the InChIKey of dodecyl 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 DKYFIQGTDVZQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H85FO4S4/c1-6-9-12-15-18-21-24-27-30-33-36-62-53-47-42-49-45(40-46(47)54(56-48(53)39-43(4)65-56)63-37-34-31-28-25-22-19-16-13-10-7-2)41-50(67-49)57-51-52(60)58(68-55(51)44(5)66-57)59(61)64-38-35-32-29-26-23-20-17-14-11-8-3/h39-42H,6-38H2,1-5H3.
What are the key properties of dodecyl 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?
dodecyl 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 1005.59 g/mol, XLogP of 21.65, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 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 89136878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).