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

C115H124Cl2F2N4O3S6 — CID 159051559

IUPAC5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5cc(F)c(-c6ccc(-c7ccc(-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/C115H124Cl2F2N4O3S6/c1-11-18-23-26-29-32-57-124-81-46-36-43-78(64-81)108-107(77-42-35-39-72(8)60-77)121-111-84(50-49-73(9)106(111)120-108)95-53-55-97(128-95)87-67-94(119)88(68-93(87)118)98-56-54-96(129-98)85-51-52-86(113-112(85)122-109(79-44-37-47-82(65-79)125-58-33-30-27-24-19-12-2)110(123-113)80-45-38-48-83(66-80)126-59-34-31-28-25-20-13-3)99-69-90-105(103-71-92(117)101(131-103)63-76(17-7)41-22-15-5)114-89(61-74(10)127-114)104(115(90)132-99)102-70-91(116)100(130-102)62-75(16-6)40-21-14-4/h35-39,42-56,60-61,64-71,75-76H,11-34,40-41,57-59,62-63H2,1-10H3
InChIKeyKEJUBNRKUUDWGD-UHFFFAOYSA-N
MW1911.59 g/mol
LogP38.83
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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline (PubChem CID 159051559) has the molecular formula C115H124Cl2F2N4O3S6 and a molecular weight of 1911.59 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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline
PubChem CID159051559
Molecular FormulaC115H124Cl2F2N4O3S6
Molecular Weight1911.59 g/mol
Exact Mass1908.73
IUPAC Name5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5cc(F)c(-c6ccc(-c7ccc(-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/C115H124Cl2F2N4O3S6/c1-11-18-23-26-29-32-57-124-81-46-36-43-78(64-81)108-107(77-42-35-39-72(8)60-77)121-111-84(50-49-73(9)106(111)120-108)95-53-55-97(128-95)87-67-94(119)88(68-93(87)118)98-56-54-96(129-98)85-51-52-86(113-112(85)122-109(79-44-37-47-82(65-79)125-58-33-30-27-24-19-12-2)110(123-113)80-45-38-48-83(66-80)126-59-34-31-28-25-20-13-3)99-69-90-105(103-71-92(117)101(131-103)63-76(17-7)41-22-15-5)114-89(61-74(10)127-114)104(115(90)132-99)102-70-91(116)100(130-102)62-75(16-6)40-21-14-4/h35-39,42-56,60-61,64-71,75-76H,11-34,40-41,57-59,62-63H2,1-10H3
InChIKeyKEJUBNRKUUDWGD-UHFFFAOYSA-N
XLogP38.83
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001911.59
LogP ≤ 538.83
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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline (CID 159051559) is 5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline is CCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5cc(F)c(-c6ccc(-c7ccc(-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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline?
The InChIKey is KEJUBNRKUUDWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H124Cl2F2N4O3S6/c1-11-18-23-26-29-32-57-124-81-46-36-43-78(64-81)108-107(77-42-35-39-72(8)60-77)121-111-84(50-49-73(9)106(111)120-108)95-53-55-97(128-95)87-67-94(119)88(68-93(87)118)98-56-54-96(129-98)85-51-52-86(113-112(85)122-109(79-44-37-47-82(65-79)125-58-33-30-27-24-19-12-2)110(123-113)80-45-38-48-83(66-80)126-59-34-31-28-25-20-13-3)99-69-90-105(103-71-92(117)101(131-103)63-76(17-7)41-22-15-5)114-89(61-74(10)127-114)104(115(90)132-99)102-70-91(116)100(130-102)62-75(16-6)40-21-14-4/h35-39,42-56,60-61,64-71,75-76H,11-34,40-41,57-59,62-63H2,1-10H3.
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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline has a molecular weight of 1911.59 g/mol, XLogP of 38.83, 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-[2,5-difluoro-4-[5-[8-methyl-3-(3-methylphenyl)-2-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2,3-bis(3-octoxyphenyl)quinoxaline is sourced from PubChem (CID 159051559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).