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

C98H122F4N4S6 — CID 158343940

IUPAC5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline
SMILESCCCCCCCCc1nc2c(C)ccc(-c3ccc(-c4cc(F)c(-c5ccc(-c6ccc(-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/C98H122F4N4S6/c1-11-19-25-29-33-37-43-78-79(44-38-34-30-26-20-12-2)104-94-67(48-47-63(9)93(94)103-78)82-51-53-84(108-82)70-58-75(100)71(59-74(70)99)85-54-52-83(109-85)68-49-50-69(96-95(68)105-80(45-39-35-31-27-21-13-3)81(106-96)46-40-36-32-28-22-14-4)86-60-73-92(90-62-77(102)88(111-90)57-66(18-8)42-24-16-6)97-72(55-64(10)107-97)91(98(73)112-86)89-61-76(101)87(110-89)56-65(17-7)41-23-15-5/h47-55,58-62,65-66H,11-46,56-57H2,1-10H3
InChIKeyOPWVLZBOKVMXGP-UHFFFAOYSA-N
MW1624.48 g/mol
LogP34.22
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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline (PubChem CID 158343940) has the molecular formula C98H122F4N4S6 and a molecular weight of 1624.48 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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline
PubChem CID158343940
Molecular FormulaC98H122F4N4S6
Molecular Weight1624.48 g/mol
Exact Mass1622.79
IUPAC Name5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline
SMILESCCCCCCCCc1nc2c(C)ccc(-c3ccc(-c4cc(F)c(-c5ccc(-c6ccc(-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/C98H122F4N4S6/c1-11-19-25-29-33-37-43-78-79(44-38-34-30-26-20-12-2)104-94-67(48-47-63(9)93(94)103-78)82-51-53-84(108-82)70-58-75(100)71(59-74(70)99)85-54-52-83(109-85)68-49-50-69(96-95(68)105-80(45-39-35-31-27-21-13-3)81(106-96)46-40-36-32-28-22-14-4)86-60-73-92(90-62-77(102)88(111-90)57-66(18-8)42-24-16-6)97-72(55-64(10)107-97)91(98(73)112-86)89-61-76(101)87(110-89)56-65(17-7)41-23-15-5/h47-55,58-62,65-66H,11-46,56-57H2,1-10H3
InChIKeyOPWVLZBOKVMXGP-UHFFFAOYSA-N
XLogP34.22
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds47
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001624.48
LogP ≤ 534.22
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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline with MolForge

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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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline (CID 158343940) is 5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline is CCCCCCCCc1nc2c(C)ccc(-c3ccc(-c4cc(F)c(-c5ccc(-c6ccc(-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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline?
The InChIKey is OPWVLZBOKVMXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H122F4N4S6/c1-11-19-25-29-33-37-43-78-79(44-38-34-30-26-20-12-2)104-94-67(48-47-63(9)93(94)103-78)82-51-53-84(108-82)70-58-75(100)71(59-74(70)99)85-54-52-83(109-85)68-49-50-69(96-95(68)105-80(45-39-35-31-27-21-13-3)81(106-96)46-40-36-32-28-22-14-4)86-60-73-92(90-62-77(102)88(111-90)57-66(18-8)42-24-16-6)97-72(55-64(10)107-97)91(98(73)112-86)89-61-76(101)87(110-89)56-65(17-7)41-23-15-5/h47-55,58-62,65-66H,11-46,56-57H2,1-10H3.
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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline has a molecular weight of 1624.48 g/mol, XLogP of 34.22, 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-[2,5-difluoro-4-[5-(8-methyl-2,3-dioctylquinoxalin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-dioctylquinoxaline is sourced from PubChem (CID 158343940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).