5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline

C115H120Cl2F6N4O3S6 — CID 160535885

IUPAC5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)c(F)c(F)c(-c4ccc(-c5cc(F)c(-c6ccc(-c7c(F)c(F)c(-c8cc9c(-c%10cc(Cl)c(CC(CC)CCCC)s%10)c%10sc(C)cc%10c(-c%10cc(Cl)c(CC(CC)CCCC)s%10)c9s8)c8nc(-c9cccc(OCCCCCCCC)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)cc5F)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C115H120Cl2F6N4O3S6/c1-11-18-23-26-29-32-53-128-77-46-36-43-74(60-77)108-107(73-42-35-39-68(8)56-73)125-111-99(103(121)102(120)70(10)106(111)124-108)90-51-49-88(132-90)80-63-87(119)81(64-86(80)118)89-50-52-91(133-89)100-104(122)105(123)101(113-112(100)126-109(75-44-37-47-78(61-75)129-54-33-30-27-24-19-12-2)110(127-113)76-45-38-48-79(62-76)130-55-34-31-28-25-20-13-3)94-65-83-98(96-67-85(117)93(135-96)59-72(17-7)41-22-15-5)114-82(57-69(9)131-114)97(115(83)136-94)95-66-84(116)92(134-95)58-71(16-6)40-21-14-4/h35-39,42-52,56-57,60-67,71-72H,11-34,40-41,53-55,58-59H2,1-10H3
InChIKeyAVLQHDASUXLHPH-UHFFFAOYSA-N
MW1983.55 g/mol
LogP39.39
Rot. Bonds47

About 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline

5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline (PubChem CID 160535885) has the molecular formula C115H120Cl2F6N4O3S6 and a molecular weight of 1983.55 g/mol. Its IUPAC name is 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline.

Molecular Properties

Compound Name5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline
PubChem CID160535885
Molecular FormulaC115H120Cl2F6N4O3S6
Molecular Weight1983.55 g/mol
Exact Mass1980.70
IUPAC Name5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)c(F)c(F)c(-c4ccc(-c5cc(F)c(-c6ccc(-c7c(F)c(F)c(-c8cc9c(-c%10cc(Cl)c(CC(CC)CCCC)s%10)c%10sc(C)cc%10c(-c%10cc(Cl)c(CC(CC)CCCC)s%10)c9s8)c8nc(-c9cccc(OCCCCCCCC)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)cc5F)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C115H120Cl2F6N4O3S6/c1-11-18-23-26-29-32-53-128-77-46-36-43-74(60-77)108-107(73-42-35-39-68(8)56-73)125-111-99(103(121)102(120)70(10)106(111)124-108)90-51-49-88(132-90)80-63-87(119)81(64-86(80)118)89-50-52-91(133-89)100-104(122)105(123)101(113-112(100)126-109(75-44-37-47-78(61-75)129-54-33-30-27-24-19-12-2)110(127-113)76-45-38-48-79(62-76)130-55-34-31-28-25-20-13-3)94-65-83-98(96-67-85(117)93(135-96)59-72(17-7)41-22-15-5)114-82(57-69(9)131-114)97(115(83)136-94)95-66-84(116)92(134-95)58-71(16-6)40-21-14-4/h35-39,42-52,56-57,60-67,71-72H,11-34,40-41,53-55,58-59H2,1-10H3
InChIKeyAVLQHDASUXLHPH-UHFFFAOYSA-N
XLogP39.39
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001983.55
LogP ≤ 539.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline?
The IUPAC name of 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline (CID 160535885) is 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline.
What is the SMILES notation for 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline?
The canonical SMILES for 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline is CCCCCCCCOc1cccc(-c2nc3c(C)c(F)c(F)c(-c4ccc(-c5cc(F)c(-c6ccc(-c7c(F)c(F)c(-c8cc9c(-c%10cc(Cl)c(CC(CC)CCCC)s%10)c%10sc(C)cc%10c(-c%10cc(Cl)c(CC(CC)CCCC)s%10)c9s8)c8nc(-c9cccc(OCCCCCCCC)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)cc5F)s4)c3nc2-c2cccc(C)c2)c1.
What is the InChIKey of 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline?
The InChIKey is AVLQHDASUXLHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H120Cl2F6N4O3S6/c1-11-18-23-26-29-32-53-128-77-46-36-43-74(60-77)108-107(73-42-35-39-68(8)56-73)125-111-99(103(121)102(120)70(10)106(111)124-108)90-51-49-88(132-90)80-63-87(119)81(64-86(80)118)89-50-52-91(133-89)100-104(122)105(123)101(113-112(100)126-109(75-44-37-47-78(61-75)129-54-33-30-27-24-19-12-2)110(127-113)76-45-38-48-79(62-76)130-55-34-31-28-25-20-13-3)94-65-83-98(96-67-85(117)93(135-96)59-72(17-7)41-22-15-5)114-82(57-69(9)131-114)97(115(83)136-94)95-66-84(116)92(134-95)58-71(16-6)40-21-14-4/h35-39,42-52,56-57,60-67,71-72H,11-34,40-41,53-55,58-59H2,1-10H3.
What are the key properties of 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline?
5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline has a molecular weight of 1983.55 g/mol, XLogP of 39.39, 47 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[4-[5-[6,7-difluoro-8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)quinoxaline is sourced from PubChem (CID 160535885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).