octyl 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

C47H61FO4S4 — CID 70957937

IUPACoctyl 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
SMILESCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6sc(C)cc6c(OCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C47H61FO4S4/c1-6-9-12-15-18-21-24-50-41-35-30-37-33(28-34(35)42(44-36(41)27-31(4)53-44)51-25-22-19-16-13-10-7-2)29-38(55-37)45-39-40(48)46(56-43(39)32(5)54-45)47(49)52-26-23-20-17-14-11-8-3/h27-30H,6-26H2,1-5H3
InChIKeyMGHCCOSLQNKNBI-UHFFFAOYSA-N
MW837.27 g/mol
LogP16.96
Rot. Bonds25

About octyl 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

octyl 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 70957937) has the molecular formula C47H61FO4S4 and a molecular weight of 837.27 g/mol. Its IUPAC name is octyl 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 Nameoctyl 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 CID70957937
Molecular FormulaC47H61FO4S4
Molecular Weight837.27 g/mol
Exact Mass836.34
IUPAC Nameoctyl 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
SMILESCCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6sc(C)cc6c(OCCCCCCCC)c5cc4s3)c2c1F
InChIInChI=1S/C47H61FO4S4/c1-6-9-12-15-18-21-24-50-41-35-30-37-33(28-34(35)42(44-36(41)27-31(4)53-44)51-25-22-19-16-13-10-7-2)29-38(55-37)45-39-40(48)46(56-43(39)32(5)54-45)47(49)52-26-23-20-17-14-11-8-3/h27-30H,6-26H2,1-5H3
InChIKeyMGHCCOSLQNKNBI-UHFFFAOYSA-N
XLogP16.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.27
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze octyl 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 octyl 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 octyl 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 70957937) is octyl 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 octyl 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 octyl 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 CCCCCCCCOC(=O)c1sc2c(C)sc(-c3cc4cc5c(OCCCCCCCC)c6sc(C)cc6c(OCCCCCCCC)c5cc4s3)c2c1F.
What is the InChIKey of octyl 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 MGHCCOSLQNKNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61FO4S4/c1-6-9-12-15-18-21-24-50-41-35-30-37-33(28-34(35)42(44-36(41)27-31(4)53-44)51-25-22-19-16-13-10-7-2)29-38(55-37)45-39-40(48)46(56-43(39)32(5)54-45)47(49)52-26-23-20-17-14-11-8-3/h27-30H,6-26H2,1-5H3.
What are the key properties of octyl 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?
octyl 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 837.27 g/mol, XLogP of 16.96, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 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 70957937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).