5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline

C98H118F8N4S6 — CID 158100379

IUPAC5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline
SMILESCCCCCCCCc1nc2c(C)c(F)c(F)c(-c3ccc(-c4cc(F)c(-c5ccc(-c6c(F)c(F)c(-c7cc8c(-c9cc(F)c(CC(CC)CCCC)s9)c9sc(C)cc9c(-c9cc(F)c(CC(CC)CCCC)s9)c8s7)c7nc(CCCCCCCC)c(CCCCCCCC)nc67)s5)cc4F)s3)c2nc1CCCCCCCC
InChIInChI=1S/C98H118F8N4S6/c1-11-19-25-29-33-37-43-71-72(44-38-34-30-26-20-12-2)108-94-86(90(104)89(103)60(10)93(94)107-71)77-49-47-75(112-77)63-54-68(100)64(55-67(63)99)76-48-50-78(113-76)87-91(105)92(106)88(96-95(87)109-73(45-39-35-31-27-21-13-3)74(110-96)46-40-36-32-28-22-14-4)81-56-66-85(83-58-70(102)80(115-83)53-62(18-8)42-24-16-6)97-65(51-59(9)111-97)84(98(66)116-81)82-57-69(101)79(114-82)52-61(17-7)41-23-15-5/h47-51,54-58,61-62H,11-46,52-53H2,1-10H3
InChIKeyLIOBFPWWLNQENS-UHFFFAOYSA-N
MW1696.44 g/mol
LogP34.78
Rot. Bonds47

About 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline

5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline (PubChem CID 158100379) has the molecular formula C98H118F8N4S6 and a molecular weight of 1696.44 g/mol. Its IUPAC name is 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline.

Molecular Properties

Compound Name5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline
PubChem CID158100379
Molecular FormulaC98H118F8N4S6
Molecular Weight1696.44 g/mol
Exact Mass1694.76
IUPAC Name5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline
SMILESCCCCCCCCc1nc2c(C)c(F)c(F)c(-c3ccc(-c4cc(F)c(-c5ccc(-c6c(F)c(F)c(-c7cc8c(-c9cc(F)c(CC(CC)CCCC)s9)c9sc(C)cc9c(-c9cc(F)c(CC(CC)CCCC)s9)c8s7)c7nc(CCCCCCCC)c(CCCCCCCC)nc67)s5)cc4F)s3)c2nc1CCCCCCCC
InChIInChI=1S/C98H118F8N4S6/c1-11-19-25-29-33-37-43-71-72(44-38-34-30-26-20-12-2)108-94-86(90(104)89(103)60(10)93(94)107-71)77-49-47-75(112-77)63-54-68(100)64(55-67(63)99)76-48-50-78(113-76)87-91(105)92(106)88(96-95(87)109-73(45-39-35-31-27-21-13-3)74(110-96)46-40-36-32-28-22-14-4)81-56-66-85(83-58-70(102)80(115-83)53-62(18-8)42-24-16-6)97-65(51-59(9)111-97)84(98(66)116-81)82-57-69(101)79(114-82)52-61(17-7)41-23-15-5/h47-51,54-58,61-62H,11-46,52-53H2,1-10H3
InChIKeyLIOBFPWWLNQENS-UHFFFAOYSA-N
XLogP34.78
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.44
LogP ≤ 534.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline with MolForge

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CID 58500593
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CID 58500600
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CID 58500649
CID 58500649

Frequently Asked Questions

What is the IUPAC name of 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline?
The IUPAC name of 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline (CID 158100379) is 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline.
What is the SMILES notation for 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline?
The canonical SMILES for 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline is CCCCCCCCc1nc2c(C)c(F)c(F)c(-c3ccc(-c4cc(F)c(-c5ccc(-c6c(F)c(F)c(-c7cc8c(-c9cc(F)c(CC(CC)CCCC)s9)c9sc(C)cc9c(-c9cc(F)c(CC(CC)CCCC)s9)c8s7)c7nc(CCCCCCCC)c(CCCCCCCC)nc67)s5)cc4F)s3)c2nc1CCCCCCCC.
What is the InChIKey of 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline?
The InChIKey is LIOBFPWWLNQENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H118F8N4S6/c1-11-19-25-29-33-37-43-71-72(44-38-34-30-26-20-12-2)108-94-86(90(104)89(103)60(10)93(94)107-71)77-49-47-75(112-77)63-54-68(100)64(55-67(63)99)76-48-50-78(113-76)87-91(105)92(106)88(96-95(87)109-73(45-39-35-31-27-21-13-3)74(110-96)46-40-36-32-28-22-14-4)81-56-66-85(83-58-70(102)80(115-83)53-62(18-8)42-24-16-6)97-65(51-59(9)111-97)84(98(66)116-81)82-57-69(101)79(114-82)52-61(17-7)41-23-15-5/h47-51,54-58,61-62H,11-46,52-53H2,1-10H3.
What are the key properties of 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline?
5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline has a molecular weight of 1696.44 g/mol, XLogP of 34.78, 47 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-(6,7-difluoro-8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-dioctylquinoxaline is sourced from PubChem (CID 158100379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).