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

C122H140F2N4O2S6 — CID 158924323

IUPAC5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)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(CCCCCCCC)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)cc5F)s4)c3nc2-c2cccc(CCCCCCCC)c2)c1
InChIInChI=1S/C122H140F2N4O2S6/c1-11-19-25-29-33-37-47-85-49-41-51-87(72-85)114-116(89-53-43-55-91(76-89)129-69-39-35-31-27-21-13-3)125-113-81(9)57-60-95(118(113)126-114)104-65-67-106(134-104)98-78-103(124)99(79-102(98)123)107-68-66-105(135-107)96-61-62-97(120-119(96)128-117(90-54-44-56-92(77-90)130-70-40-36-32-28-22-14-4)115(127-120)88-52-42-50-86(73-88)48-38-34-30-26-20-12-2)110-80-101-112(109-64-59-94(133-109)75-84(18-8)46-24-16-6)121-100(71-82(10)131-121)111(122(101)136-110)108-63-58-93(132-108)74-83(17-7)45-23-15-5/h41-44,49-68,71-73,76-80,83-84H,11-40,45-48,69-70,74-75H2,1-10H3
InChIKeyQWXFPTJQXNYRJF-UHFFFAOYSA-N
MW1924.89 g/mol
LogP40.28
Rot. Bonds53

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

5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline (PubChem CID 158924323) has the molecular formula C122H140F2N4O2S6 and a molecular weight of 1924.89 g/mol. Its IUPAC name is 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline.

Molecular Properties

Compound Name5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline
PubChem CID158924323
Molecular FormulaC122H140F2N4O2S6
Molecular Weight1924.89 g/mol
Exact Mass1922.93
IUPAC Name5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)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(CCCCCCCC)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)cc5F)s4)c3nc2-c2cccc(CCCCCCCC)c2)c1
InChIInChI=1S/C122H140F2N4O2S6/c1-11-19-25-29-33-37-47-85-49-41-51-87(72-85)114-116(89-53-43-55-91(76-89)129-69-39-35-31-27-21-13-3)125-113-81(9)57-60-95(118(113)126-114)104-65-67-106(134-104)98-78-103(124)99(79-102(98)123)107-68-66-105(135-107)96-61-62-97(120-119(96)128-117(90-54-44-56-92(77-90)130-70-40-36-32-28-22-14-4)115(127-120)88-52-42-50-86(73-88)48-38-34-30-26-20-12-2)110-80-101-112(109-64-59-94(133-109)75-84(18-8)46-24-16-6)121-100(71-82(10)131-121)111(122(101)136-110)108-63-58-93(132-108)74-83(17-7)45-23-15-5/h41-44,49-68,71-73,76-80,83-84H,11-40,45-48,69-70,74-75H2,1-10H3
InChIKeyQWXFPTJQXNYRJF-UHFFFAOYSA-N
XLogP40.28
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds53
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001924.89
LogP ≤ 540.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)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 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline?
The IUPAC name of 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline (CID 158924323) is 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline.
What is the SMILES notation for 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline?
The canonical SMILES for 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)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(CCCCCCCC)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)cc5F)s4)c3nc2-c2cccc(CCCCCCCC)c2)c1.
What is the InChIKey of 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline?
The InChIKey is QWXFPTJQXNYRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H140F2N4O2S6/c1-11-19-25-29-33-37-47-85-49-41-51-87(72-85)114-116(89-53-43-55-91(76-89)129-69-39-35-31-27-21-13-3)125-113-81(9)57-60-95(118(113)126-114)104-65-67-106(134-104)98-78-103(124)99(79-102(98)123)107-68-66-105(135-107)96-61-62-97(120-119(96)128-117(90-54-44-56-92(77-90)130-70-40-36-32-28-22-14-4)115(127-120)88-52-42-50-86(73-88)48-38-34-30-26-20-12-2)110-80-101-112(109-64-59-94(133-109)75-84(18-8)46-24-16-6)121-100(71-82(10)131-121)111(122(101)136-110)108-63-58-93(132-108)74-83(17-7)45-23-15-5/h41-44,49-68,71-73,76-80,83-84H,11-40,45-48,69-70,74-75H2,1-10H3.
What are the key properties of 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline?
5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline has a molecular weight of 1924.89 g/mol, XLogP of 40.28, 53 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-8-[5-[2,5-difluoro-4-[5-[8-methyl-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxalin-5-yl]thiophen-2-yl]phenyl]thiophen-2-yl]-2-(3-octoxyphenyl)-3-(3-octylphenyl)quinoxaline is sourced from PubChem (CID 158924323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).