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

C108H112F2N4O2S6 — CID 159079100

IUPAC8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5cc(F)c(-c6ccc(-c7ccc(-c8cc9c(-c%10ccc(CC(CC)CCCC)s%10)c%10sc(C)cc%10c(-c%10ccc(CC(CC)CCCC)s%10)c9s8)c8nc(-c9cccc(C)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)cc5F)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C108H112F2N4O2S6/c1-11-17-21-23-25-27-55-115-77-41-31-39-75(62-77)102-100(73-37-29-33-67(7)57-73)112-104-81(46-43-69(9)99(104)111-102)90-51-53-92(120-90)84-64-89(110)85(65-88(84)109)93-54-52-91(121-93)82-47-48-83(106-105(82)114-103(101(113-106)74-38-30-34-68(8)58-74)76-40-32-42-78(63-76)116-56-28-26-24-22-18-12-2)96-66-87-98(95-50-45-80(119-95)61-72(16-6)36-20-14-4)107-86(59-70(10)117-107)97(108(87)122-96)94-49-44-79(118-94)60-71(15-5)35-19-13-3/h29-34,37-54,57-59,62-66,71-72H,11-28,35-36,55-56,60-61H2,1-10H3
InChIKeyAWNDZGNTNROWQU-UHFFFAOYSA-N
MW1728.51 g/mol
LogP35.09
Rot. Bonds39

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

8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline (PubChem CID 159079100) has the molecular formula C108H112F2N4O2S6 and a molecular weight of 1728.51 g/mol. Its IUPAC name is 8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline.

Molecular Properties

Compound Name8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline
PubChem CID159079100
Molecular FormulaC108H112F2N4O2S6
Molecular Weight1728.51 g/mol
Exact Mass1726.71
IUPAC Name8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5cc(F)c(-c6ccc(-c7ccc(-c8cc9c(-c%10ccc(CC(CC)CCCC)s%10)c%10sc(C)cc%10c(-c%10ccc(CC(CC)CCCC)s%10)c9s8)c8nc(-c9cccc(C)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)cc5F)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C108H112F2N4O2S6/c1-11-17-21-23-25-27-55-115-77-41-31-39-75(62-77)102-100(73-37-29-33-67(7)57-73)112-104-81(46-43-69(9)99(104)111-102)90-51-53-92(120-90)84-64-89(110)85(65-88(84)109)93-54-52-91(121-93)82-47-48-83(106-105(82)114-103(101(113-106)74-38-30-34-68(8)58-74)76-40-32-42-78(63-76)116-56-28-26-24-22-18-12-2)96-66-87-98(95-50-45-80(119-95)61-72(16-6)36-20-14-4)107-86(59-70(10)117-107)97(108(87)122-96)94-49-44-79(118-94)60-71(15-5)35-19-13-3/h29-34,37-54,57-59,62-66,71-72H,11-28,35-36,55-56,60-61H2,1-10H3
InChIKeyAWNDZGNTNROWQU-UHFFFAOYSA-N
XLogP35.09
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds39
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001728.51
LogP ≤ 535.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

6,7-Difluoro-2,3-bis(4-methoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
CID 58500549
5-[5-(2,5-Difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 59718117
5-[5-(2,5-Difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline
CID 59718120
2,3-Bis(4-hexoxyphenyl)-5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]-8-[5-[3-octyl-5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]quinoxaline
CID 59718123
5-(5-Methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)-8-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]quinoxaline
CID 59718128
12-[4,8-Bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-3,8-bis(4-methylphenyl)-2,9-bis[4-(trifluoromethyl)phenyl]quinoxalino[6,5-f]quinoxaline
CID 117673297
9-[5-[4,8-Bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-dibutoxyphosphorylethyl)thiophen-2-yl]-14-[4-(2-dibutoxyphosphorylethyl)-5-methylthiophen-2-yl]-11,12-difluorophenanthro[9,10-g]quinoxaline
CID 117709030
6,7-Difluoro-2,3-bis(3-(hexyloxy)phenyl)-5,8-di(thiophen-2-yl)quinoxaline
CID 154704262
17,19-Di(dibenzothiophen-4-yl)-4,11-bis(2,4,6-trifluorophenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155467215
Bis[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl]-[bis[bis[bis[bis(phosphanyl)phosphanyl]phosphanyl]phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]phosphanyl]phosphanyl]phosphane;12-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-3,8-bis(4-methylphenyl)-2,9-bis[4-(trifluoromethyl)phenyl]quinoxalino[6,5-f]quinoxaline
CID 157998391
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-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 158343941
6,7-Difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
CID 158450989

Frequently Asked Questions

What is the IUPAC name of 8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline?
The IUPAC name of 8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline (CID 159079100) is 8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline.
What is the SMILES notation for 8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline?
The canonical SMILES for 8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline is CCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5cc(F)c(-c6ccc(-c7ccc(-c8cc9c(-c%10ccc(CC(CC)CCCC)s%10)c%10sc(C)cc%10c(-c%10ccc(CC(CC)CCCC)s%10)c9s8)c8nc(-c9cccc(C)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)cc5F)s4)c3nc2-c2cccc(C)c2)c1.
What is the InChIKey of 8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline?
The InChIKey is AWNDZGNTNROWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H112F2N4O2S6/c1-11-17-21-23-25-27-55-115-77-41-31-39-75(62-77)102-100(73-37-29-33-67(7)57-73)112-104-81(46-43-69(9)99(104)111-102)90-51-53-92(120-90)84-64-89(110)85(65-88(84)109)93-54-52-91(121-93)82-47-48-83(106-105(82)114-103(101(113-106)74-38-30-34-68(8)58-74)76-40-32-42-78(63-76)116-56-28-26-24-22-18-12-2)96-66-87-98(95-50-45-80(119-95)61-72(16-6)36-20-14-4)107-86(59-70(10)117-107)97(108(87)122-96)94-49-44-79(118-94)60-71(15-5)35-19-13-3/h29-34,37-54,57-59,62-66,71-72H,11-28,35-36,55-56,60-61H2,1-10H3.
What are the key properties of 8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline?
8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline has a molecular weight of 1728.51 g/mol, XLogP of 35.09, 39 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[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-methylphenyl)-3-(3-octoxyphenyl)quinoxaline is sourced from PubChem (CID 159079100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).