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

C101H123FO3S12 — CID 118344774

IUPACoctyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(C)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7sc(C(=O)OCCCCCCCC)cc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(C)c2c1F
InChIInChI=1S/C101H123FO3S12/c1-13-23-29-31-33-34-36-42-76(103)97-90(102)85-62(12)107-99(100(85)117-97)83-59-74-89(80-50-46-70(111-80)56-66(22-10)41-28-18-6)94-72(88(95(74)114-83)79-49-45-69(110-79)55-65(21-9)40-27-17-5)57-81(112-94)91-75-60-84(101(104)105-51-37-35-32-30-24-14-2)115-96(75)98(116-91)82-58-73-87(78-48-44-68(109-78)54-64(20-8)39-26-16-4)92-71(52-61(11)106-92)86(93(73)113-82)77-47-43-67(108-77)53-63(19-7)38-25-15-3/h43-50,52,57-60,63-66H,13-42,51,53-56H2,1-12H3
InChIKeyRITRXVOOJIQJLC-UHFFFAOYSA-N
MW1788.89 g/mol
LogP38.65
Rot. Bonds48

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

octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate (PubChem CID 118344774) has the molecular formula C101H123FO3S12 and a molecular weight of 1788.89 g/mol. Its IUPAC name is octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate.

Molecular Properties

Compound Nameoctyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
PubChem CID118344774
Molecular FormulaC101H123FO3S12
Molecular Weight1788.89 g/mol
Exact Mass1786.61
IUPAC Nameoctyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
SMILESCCCCCCCCCC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(C)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7sc(C(=O)OCCCCCCCC)cc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(C)c2c1F
InChIInChI=1S/C101H123FO3S12/c1-13-23-29-31-33-34-36-42-76(103)97-90(102)85-62(12)107-99(100(85)117-97)83-59-74-89(80-50-46-70(111-80)56-66(22-10)41-28-18-6)94-72(88(95(74)114-83)79-49-45-69(110-79)55-65(21-9)40-27-17-5)57-81(112-94)91-75-60-84(101(104)105-51-37-35-32-30-24-14-2)115-96(75)98(116-91)82-58-73-87(78-48-44-68(109-78)54-64(20-8)39-26-16-4)92-71(52-61(11)106-92)86(93(73)113-82)77-47-43-67(108-77)53-63(19-7)38-25-15-3/h43-50,52,57-60,63-66H,13-42,51,53-56H2,1-12H3
InChIKeyRITRXVOOJIQJLC-UHFFFAOYSA-N
XLogP38.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds48
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001788.89
LogP ≤ 538.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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

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Related Compounds

octyl 6-[6-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-hexoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344773
1-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophen-2-yl]decan-1-one
CID 121306039
2-ethylhexyl 6-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(2-ethylhexoxycarbonyl)thieno[2,3-c]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 134599312
CID 171991423
CID 171991423
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;octyl 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 157088641
decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 118258936
CID 158329685
CID 158329685
ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
CID 144587960
3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 121480318
CID 159883501
CID 159883501
2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate
CID 144588017
octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate
CID 158942578

Frequently Asked Questions

What is the IUPAC name of octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate?
The IUPAC name of octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate (CID 118344774) is octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate.
What is the SMILES notation for octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate?
The canonical SMILES for octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate is CCCCCCCCCC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(C)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7sc(C(=O)OCCCCCCCC)cc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(C)c2c1F.
What is the InChIKey of octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate?
The InChIKey is RITRXVOOJIQJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H123FO3S12/c1-13-23-29-31-33-34-36-42-76(103)97-90(102)85-62(12)107-99(100(85)117-97)83-59-74-89(80-50-46-70(111-80)56-66(22-10)41-28-18-6)94-72(88(95(74)114-83)79-49-45-69(110-79)55-65(21-9)40-27-17-5)57-81(112-94)91-75-60-84(101(104)105-51-37-35-32-30-24-14-2)115-96(75)98(116-91)82-58-73-87(78-48-44-68(109-78)54-64(20-8)39-26-16-4)92-71(52-61(11)106-92)86(93(73)113-82)77-47-43-67(108-77)53-63(19-7)38-25-15-3/h43-50,52,57-60,63-66H,13-42,51,53-56H2,1-12H3.
What are the key properties of octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate?
octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate has a molecular weight of 1788.89 g/mol, XLogP of 38.65, 48 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate is sourced from PubChem (CID 118344774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).