4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

C74H82F2N2S9 — CID 134195418

IUPAC4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(-c4c(F)c(F)c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sccc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5nsnc45)sc3c(-c3ccc(CC(CC)CCCC)s3)c3ccsc23)s1
InChIInChI=1S/C74H82F2N2S9/c1-9-17-21-43(13-5)37-47-25-29-55(81-47)61-51-33-35-79-71(51)63(57-31-27-49(83-57)39-45(15-7)23-19-11-3)53-41-59(85-73(53)61)65-67(75)68(76)66(70-69(65)77-87-78-70)60-42-54-64(58-32-28-50(84-58)40-46(16-8)24-20-12-4)72-52(34-36-80-72)62(74(54)86-60)56-30-26-48(82-56)38-44(14-6)22-18-10-2/h25-36,41-46H,9-24,37-40H2,1-8H3
InChIKeyZMRHOSFGGKJUCQ-UHFFFAOYSA-N
MW1326.08 g/mol
LogP28.11
Rot. Bonds30

About 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 134195418) has the molecular formula C74H82F2N2S9 and a molecular weight of 1326.08 g/mol. Its IUPAC name is 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID134195418
Molecular FormulaC74H82F2N2S9
Molecular Weight1326.08 g/mol
Exact Mass1324.39
IUPAC Name4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(-c4c(F)c(F)c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sccc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5nsnc45)sc3c(-c3ccc(CC(CC)CCCC)s3)c3ccsc23)s1
InChIInChI=1S/C74H82F2N2S9/c1-9-17-21-43(13-5)37-47-25-29-55(81-47)61-51-33-35-79-71(51)63(57-31-27-49(83-57)39-45(15-7)23-19-11-3)53-41-59(85-73(53)61)65-67(75)68(76)66(70-69(65)77-87-78-70)60-42-54-64(58-32-28-50(84-58)40-46(16-8)24-20-12-4)72-52(34-36-80-72)62(74(54)86-60)56-30-26-48(82-56)38-44(14-6)22-18-10-2/h25-36,41-46H,9-24,37-40H2,1-8H3
InChIKeyZMRHOSFGGKJUCQ-UHFFFAOYSA-N
XLogP28.11
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001326.08
LogP ≤ 528.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 134195418) is 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCC(CC)Cc1ccc(-c2c3cc(-c4c(F)c(F)c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sccc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)c5nsnc45)sc3c(-c3ccc(CC(CC)CCCC)s3)c3ccsc23)s1.
What is the InChIKey of 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is ZMRHOSFGGKJUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H82F2N2S9/c1-9-17-21-43(13-5)37-47-25-29-55(81-47)61-51-33-35-79-71(51)63(57-31-27-49(83-57)39-45(15-7)23-19-11-3)53-41-59(85-73(53)61)65-67(75)68(76)66(70-69(65)77-87-78-70)60-42-54-64(58-32-28-50(84-58)40-46(16-8)24-20-12-4)72-52(34-36-80-72)62(74(54)86-60)56-30-26-48(82-56)38-44(14-6)22-18-10-2/h25-36,41-46H,9-24,37-40H2,1-8H3.
What are the key properties of 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 1326.08 g/mol, XLogP of 28.11, 30 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 134195418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).