octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate

C58H77FO2S6 — CID 118258906

IUPACoctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(C(C)(C)C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(C(C)(C)CC)c2c1F
InChIInChI=1S/C58H77FO2S6/c1-12-18-21-22-23-24-31-61-56(60)54-49(59)48-53(66-54)52(67-55(48)58(10,11)17-6)44-34-40-46(42-29-27-38(62-42)32-36(15-4)25-19-13-2)51-41(35-45(65-51)57(7,8)9)47(50(40)64-44)43-30-28-39(63-43)33-37(16-5)26-20-14-3/h27-30,34-37H,12-26,31-33H2,1-11H3
InChIKeyRCGVGVMSCQXVNF-UHFFFAOYSA-N
MW1017.65 g/mol
LogP21.68
Rot. Bonds25

About octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate

octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate (PubChem CID 118258906) has the molecular formula C58H77FO2S6 and a molecular weight of 1017.65 g/mol. Its IUPAC name is octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate
PubChem CID118258906
Molecular FormulaC58H77FO2S6
Molecular Weight1017.65 g/mol
Exact Mass1016.42
IUPAC Nameoctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCOC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(C(C)(C)C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(C(C)(C)CC)c2c1F
InChIInChI=1S/C58H77FO2S6/c1-12-18-21-22-23-24-31-61-56(60)54-49(59)48-53(66-54)52(67-55(48)58(10,11)17-6)44-34-40-46(42-29-27-38(62-42)32-36(15-4)25-19-13-2)51-41(35-45(65-51)57(7,8)9)47(50(40)64-44)43-30-28-39(63-43)33-37(16-5)26-20-14-3/h27-30,34-37H,12-26,31-33H2,1-11H3
InChIKeyRCGVGVMSCQXVNF-UHFFFAOYSA-N
XLogP21.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.65
LogP ≤ 521.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 5-[2-ethyl-3-[2-[2-ethyl-6-(5-methoxycarbonylthiophen-2-yl)-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophen-6-yl]thiophene-2-carboxylate
CID 178340187
Methyl 5-[5-[2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophen-6-yl]-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophene-2-carboxylate
CID 178340189
Methyl 5-[5-[2-ethyl-3-[2-[2-ethyl-6-[5-(5-methoxycarbonylthiophen-2-yl)-4-(2-methoxy-2-oxoethyl)thiophen-2-yl]-1-benzothiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophen-6-yl]-3-(2-methoxy-2-oxoethyl)thiophen-2-yl]thiophene-2-carboxylate
CID 178340191
2-Octyldodecyl 2,7-bis(tributylstannyl)thieno[3,2-g][1]benzothiole-4-carboxylate
CID 138963476
2-Octyldodecyl thieno[3,2-g][1]benzothiole-4-carboxylate
CID 138983323
Didodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
CID 89667576
Dodecyl 6-methyl-2-(2,3,5,6-tetrafluoro-4-methylphenyl)-4-tridecanoylthieno[2,3-f][1]benzothiole-8-carboxylate
CID 89667583
methyl 3-fluoro-6-methyl-4-[(3E)-3-(6-methyl-2-oxo-1-benzothiophen-3-ylidene)-2-oxo-1-benzothiophen-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 89719181
2-Ethylhexyl 4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89762190
Didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
CID 90145293
2-Ethylhexyl 6-[4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-8-(5-octan-3-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 117785307
2-Ethylhexyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 117785309

Frequently Asked Questions

What is the IUPAC name of octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate (CID 118258906) is octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCOC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(C(C)(C)C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(C(C)(C)CC)c2c1F.
What is the InChIKey of octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is RCGVGVMSCQXVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H77FO2S6/c1-12-18-21-22-23-24-31-61-56(60)54-49(59)48-53(66-54)52(67-55(48)58(10,11)17-6)44-34-40-46(42-29-27-38(62-42)32-36(15-4)25-19-13-2)51-41(35-45(65-51)57(7,8)9)47(50(40)64-44)43-30-28-39(63-43)33-37(16-5)26-20-14-3/h27-30,34-37H,12-26,31-33H2,1-11H3.
What are the key properties of octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate?
octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 1017.65 g/mol, XLogP of 21.68, 25 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 118258906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).