3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate

C54H56F14O2S6 — CID 118258924

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C)c5c(F)c(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc45)sc23)s1
InChIInChI=1S/C54H56F14O2S6/c1-9-13-15-28(11-3)23-30-17-19-34(72-30)39-32-25-36(74-42(32)40(33-26-37(48(6,7)8)75-43(33)39)35-20-18-31(73-35)24-29(12-4)16-14-10-2)44-45-38(27(5)71-44)41(55)46(76-45)47(69)70-22-21-49(56,57)50(58,59)51(60,61)52(62,63)53(64,65)54(66,67)68/h17-20,25-26,28-29H,9-16,21-24H2,1-8H3
InChIKeyYMOIUBUFGDKRBJ-UHFFFAOYSA-N
MW1195.41 g/mol
LogP22.06
Rot. Bonds23

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate (PubChem CID 118258924) has the molecular formula C54H56F14O2S6 and a molecular weight of 1195.41 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
PubChem CID118258924
Molecular FormulaC54H56F14O2S6
Molecular Weight1195.41 g/mol
Exact Mass1194.24
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C)c5c(F)c(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc45)sc23)s1
InChIInChI=1S/C54H56F14O2S6/c1-9-13-15-28(11-3)23-30-17-19-34(72-30)39-32-25-36(74-42(32)40(33-26-37(48(6,7)8)75-43(33)39)35-20-18-31(73-35)24-29(12-4)16-14-10-2)44-45-38(27(5)71-44)41(55)46(76-45)47(69)70-22-21-49(56,57)50(58,59)51(60,61)52(62,63)53(64,65)54(66,67)68/h17-20,25-26,28-29H,9-16,21-24H2,1-8H3
InChIKeyYMOIUBUFGDKRBJ-UHFFFAOYSA-N
XLogP22.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.41
LogP ≤ 522.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate with MolForge

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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-[2-ethyl-3-[2-(2-ethyl-1-benzothiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-1-benzothiophen-6-yl]thiophene-2-carboxylate
CID 178340188
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
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
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
(5-Ethoxy-5-oxopentyl) 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 117811984
2-Ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 117861947

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate (CID 118258924) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate is CCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C)c5c(F)c(C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc45)sc23)s1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?
The InChIKey is YMOIUBUFGDKRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F14O2S6/c1-9-13-15-28(11-3)23-30-17-19-34(72-30)39-32-25-36(74-42(32)40(33-26-37(48(6,7)8)75-43(33)39)35-20-18-31(73-35)24-29(12-4)16-14-10-2)44-45-38(27(5)71-44)41(55)46(76-45)47(69)70-22-21-49(56,57)50(58,59)51(60,61)52(62,63)53(64,65)54(66,67)68/h17-20,25-26,28-29H,9-16,21-24H2,1-8H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate has a molecular weight of 1195.41 g/mol, XLogP of 22.06, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate is sourced from PubChem (CID 118258924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).