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

C100H122O4S12 — CID 134599312

IUPAC2-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
SMILESCCCCC(CC)COC(=O)c1cc2c(C)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(C)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7cc(C(=O)OCC(CC)CCCC)sc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2s1
InChIInChI=1S/C100H122O4S12/c1-15-27-33-61(21-7)48-67-39-43-77(107-67)86-72-47-59(13)105-91(72)87(78-44-40-68(108-78)49-62(22-8)34-28-16-2)73-53-81(111-92(73)86)90-76-56-85(100(102)104-58-66(26-12)38-32-20-6)115-96(76)98(116-90)83-55-75-89(80-46-42-70(110-80)51-64(24-10)36-30-18-4)93-74(88(94(75)113-83)79-45-41-69(109-79)50-63(23-9)35-29-17-3)54-82(112-93)97-95-71(60(14)106-97)52-84(114-95)99(101)103-57-65(25-11)37-31-19-5/h39-47,52-56,61-66H,15-38,48-51,57-58H2,1-14H3
InChIKeyNQKFFCVTRIKMEC-UHFFFAOYSA-N
MW1772.88 g/mol
LogP37.41
Rot. Bonds45

About 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

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 (PubChem CID 134599312) has the molecular formula C100H122O4S12 and a molecular weight of 1772.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID134599312
Molecular FormulaC100H122O4S12
Molecular Weight1772.88 g/mol
Exact Mass1770.60
IUPAC Name2-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
SMILESCCCCC(CC)COC(=O)c1cc2c(C)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(C)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7cc(C(=O)OCC(CC)CCCC)sc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2s1
InChIInChI=1S/C100H122O4S12/c1-15-27-33-61(21-7)48-67-39-43-77(107-67)86-72-47-59(13)105-91(72)87(78-44-40-68(108-78)49-62(22-8)34-28-16-2)73-53-81(111-92(73)86)90-76-56-85(100(102)104-58-66(26-12)38-32-20-6)115-96(76)98(116-90)83-55-75-89(80-46-42-70(110-80)51-64(24-10)36-30-18-4)93-74(88(94(75)113-83)79-45-41-69(109-79)50-63(23-9)35-29-17-3)54-82(112-93)97-95-71(60(14)106-97)52-84(114-95)99(101)103-57-65(25-11)37-31-19-5/h39-47,52-56,61-66H,15-38,48-51,57-58H2,1-14H3
InChIKeyNQKFFCVTRIKMEC-UHFFFAOYSA-N
XLogP37.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds45
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.88
LogP ≤ 537.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 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 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
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
CID 171991423
CID 171991423
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
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
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
CID 159883501
CID 159883501
2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)selenophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophene-2-carboxylate
CID 140876327
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
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 158329685
CID 158329685
2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate
CID 122400057

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)COC(=O)c1cc2c(C)sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6sc(-c7cc8c(-c9ccc(CC(CC)CCCC)s9)c9sc(C)cc9c(-c9ccc(CC(CC)CCCC)s9)c8s7)c7cc(C(=O)OCC(CC)CCCC)sc67)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)c2s1.
What is the InChIKey of 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?
The InChIKey is NQKFFCVTRIKMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H122O4S12/c1-15-27-33-61(21-7)48-67-39-43-77(107-67)86-72-47-59(13)105-91(72)87(78-44-40-68(108-78)49-62(22-8)34-28-16-2)73-53-81(111-92(73)86)90-76-56-85(100(102)104-58-66(26-12)38-32-20-6)115-96(76)98(116-90)83-55-75-89(80-46-42-70(110-80)51-64(24-10)36-30-18-4)93-74(88(94(75)113-83)79-45-41-69(109-79)50-63(23-9)35-29-17-3)54-82(112-93)97-95-71(60(14)106-97)52-84(114-95)99(101)103-57-65(25-11)37-31-19-5/h39-47,52-56,61-66H,15-38,48-51,57-58H2,1-14H3.
What are the key properties of 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?
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 has a molecular weight of 1772.88 g/mol, XLogP of 37.41, 45 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134599312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).