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

C102H125FO2S12 — CID 121306039

IUPAC1-[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
SMILESCCCCCCCCCC(=O)c1cc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(C)c7c(F)c(C(=O)CCCCCCCCC)sc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2s1
InChIInChI=1S/C102H125FO2S12/c1-13-23-29-31-33-35-37-43-77(104)83-61-76-93(116-100(98(76)112-83)85-59-74-89(80-50-46-69(109-80)55-65(20-8)40-26-16-4)94-72(53-62(11)106-94)88(95(74)114-85)79-49-45-68(108-79)54-64(19-7)39-25-15-3)84-58-73-90(81-51-47-70(110-81)56-66(21-9)41-27-17-5)97-75(91(96(73)113-84)82-52-48-71(111-82)57-67(22-10)42-28-18-6)60-86(115-97)101-102-87(63(12)107-101)92(103)99(117-102)78(105)44-38-36-34-32-30-24-14-2/h45-53,58-61,64-67H,13-44,54-57H2,1-12H3
InChIKeyVCZZUHVGPJFJPH-UHFFFAOYSA-N
MW1786.92 g/mol
LogP39.45
Rot. Bonds49

About 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

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 (PubChem CID 121306039) has the molecular formula C102H125FO2S12 and a molecular weight of 1786.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID121306039
Molecular FormulaC102H125FO2S12
Molecular Weight1786.92 g/mol
Exact Mass1784.63
IUPAC Name1-[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
SMILESCCCCCCCCCC(=O)c1cc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(C)c7c(F)c(C(=O)CCCCCCCCC)sc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2s1
InChIInChI=1S/C102H125FO2S12/c1-13-23-29-31-33-35-37-43-77(104)83-61-76-93(116-100(98(76)112-83)85-59-74-89(80-50-46-69(109-80)55-65(20-8)40-26-16-4)94-72(53-62(11)106-94)88(95(74)114-85)79-49-45-68(108-79)54-64(19-7)39-25-15-3)84-58-73-90(81-51-47-70(110-81)56-66(21-9)41-27-17-5)97-75(91(96(73)113-84)82-52-48-71(111-82)57-67(22-10)42-28-18-6)60-86(115-97)101-102-87(63(12)107-101)92(103)99(117-102)78(105)44-38-36-34-32-30-24-14-2/h45-53,58-61,64-67H,13-44,54-57H2,1-12H3
InChIKeyVCZZUHVGPJFJPH-UHFFFAOYSA-N
XLogP39.45
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds49
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001786.92
LogP ≤ 539.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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 158329685
CID 158329685
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
1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one
CID 118411280
2-[5-[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-6-[4-(2-butyloctyl)-5-[5-[5-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 166025771
CID 159883501
CID 159883501
azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione
CID 164608287
CID 161442565
CID 161442565

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCC(=O)c1cc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(C)c7c(F)c(C(=O)CCCCCCCCC)sc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2s1.
What is the InChIKey of 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?
The InChIKey is VCZZUHVGPJFJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H125FO2S12/c1-13-23-29-31-33-35-37-43-77(104)83-61-76-93(116-100(98(76)112-83)85-59-74-89(80-50-46-69(109-80)55-65(20-8)40-26-16-4)94-72(53-62(11)106-94)88(95(74)114-85)79-49-45-68(108-79)54-64(19-7)39-25-15-3)84-58-73-90(81-51-47-70(110-81)56-66(21-9)41-27-17-5)97-75(91(96(73)113-84)82-52-48-71(111-82)57-67(22-10)42-28-18-6)60-86(115-97)101-102-87(63(12)107-101)92(103)99(117-102)78(105)44-38-36-34-32-30-24-14-2/h45-53,58-61,64-67H,13-44,54-57H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 1786.92 g/mol, XLogP of 39.45, 49 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121306039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).