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

C51H69FO4S4 — CID 70957854

IUPACdodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6sc(C)cc6c(OCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C51H69FO4S4/c1-6-9-12-15-18-19-20-21-24-27-30-56-51(53)50-44(52)43-47(60-50)36(5)58-49(43)42-33-37-32-38-39(34-41(37)59-42)45(54-28-25-22-16-13-10-7-2)40-31-35(4)57-48(40)46(38)55-29-26-23-17-14-11-8-3/h31-34H,6-30H2,1-5H3
InChIKeyILOANQVFLWYCBI-UHFFFAOYSA-N
MW893.37 g/mol
LogP18.52
Rot. Bonds29

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

dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate (PubChem CID 70957854) has the molecular formula C51H69FO4S4 and a molecular weight of 893.37 g/mol. Its IUPAC name is dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Namedodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate
PubChem CID70957854
Molecular FormulaC51H69FO4S4
Molecular Weight893.37 g/mol
Exact Mass892.41
IUPAC Namedodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6sc(C)cc6c(OCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C51H69FO4S4/c1-6-9-12-15-18-19-20-21-24-27-30-56-51(53)50-44(52)43-47(60-50)36(5)58-49(43)42-33-37-32-38-39(34-41(37)59-42)45(54-28-25-22-16-13-10-7-2)40-31-35(4)57-48(40)46(38)55-29-26-23-17-14-11-8-3/h31-34H,6-30H2,1-5H3
InChIKeyILOANQVFLWYCBI-UHFFFAOYSA-N
XLogP18.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.37
LogP ≤ 518.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate (CID 70957854) is dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6sc(C)cc6c(OCCCCCCCC)c5cc4s3)c2c1F.
What is the InChIKey of dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is ILOANQVFLWYCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69FO4S4/c1-6-9-12-15-18-19-20-21-24-27-30-56-51(53)50-44(52)43-47(60-50)36(5)58-49(43)42-33-37-32-38-39(34-41(37)59-42)45(54-28-25-22-16-13-10-7-2)40-31-35(4)57-48(40)46(38)55-29-26-23-17-14-11-8-3/h31-34H,6-30H2,1-5H3.
What are the key properties of dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate?
dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 893.37 g/mol, XLogP of 18.52, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-fluoro-6-methyl-4-(2-methyl-4,10-dioctoxy-[1]benzothiolo[6,5-f][1]benzothiol-7-yl)thieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 70957854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).