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

C101H98F2N4OS6 — CID 159540201

IUPAC5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(-c5cc(F)c(-c6ccc(-c7ccc(C)c8nc(-c9cccc(C)c9)c(-c9cccc(C)c9)nc78)s6)cc5F)s4)ccc(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6sc(C)cc6c(-c6ccc(CC(CC)CCCC)s6)c5s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C101H98F2N4OS6/c1-11-16-19-20-21-22-49-108-71-36-26-35-70(56-71)96-95(69-34-25-29-62(8)52-69)106-99-76(89-59-80-91(88-44-39-73(111-88)55-66(15-5)31-18-13-3)100-79(53-64(10)109-100)90(101(80)114-89)87-43-38-72(110-87)54-65(14-4)30-17-12-2)42-41-75(98(99)107-96)84-46-48-86(113-84)78-58-81(102)77(57-82(78)103)85-47-45-83(112-85)74-40-37-63(9)92-97(74)105-94(68-33-24-28-61(7)51-68)93(104-92)67-32-23-27-60(6)50-67/h23-29,32-48,50-53,56-59,65-66H,11-22,30-31,49,54-55H2,1-10H3
InChIKeyYNJFYFLPJURWIY-UHFFFAOYSA-N
MW1614.32 g/mol
LogP32.66
Rot. Bonds31

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

5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline (PubChem CID 159540201) has the molecular formula C101H98F2N4OS6 and a molecular weight of 1614.32 g/mol. Its IUPAC name is 5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline.

Molecular Properties

Compound Name5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline
PubChem CID159540201
Molecular FormulaC101H98F2N4OS6
Molecular Weight1614.32 g/mol
Exact Mass1612.60
IUPAC Name5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(-c5cc(F)c(-c6ccc(-c7ccc(C)c8nc(-c9cccc(C)c9)c(-c9cccc(C)c9)nc78)s6)cc5F)s4)ccc(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6sc(C)cc6c(-c6ccc(CC(CC)CCCC)s6)c5s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C101H98F2N4OS6/c1-11-16-19-20-21-22-49-108-71-36-26-35-70(56-71)96-95(69-34-25-29-62(8)52-69)106-99-76(89-59-80-91(88-44-39-73(111-88)55-66(15-5)31-18-13-3)100-79(53-64(10)109-100)90(101(80)114-89)87-43-38-72(110-87)54-65(14-4)30-17-12-2)42-41-75(98(99)107-96)84-46-48-86(113-84)78-58-81(102)77(57-82(78)103)85-47-45-83(112-85)74-40-37-63(9)92-97(74)105-94(68-33-24-28-61(7)51-68)93(104-92)67-32-23-27-60(6)50-67/h23-29,32-48,50-53,56-59,65-66H,11-22,30-31,49,54-55H2,1-10H3
InChIKeyYNJFYFLPJURWIY-UHFFFAOYSA-N
XLogP32.66
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001614.32
LogP ≤ 532.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)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-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline?
The IUPAC name of 5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline (CID 159540201) is 5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline.
What is the SMILES notation for 5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline?
The canonical SMILES for 5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline is CCCCCCCCOc1cccc(-c2nc3c(-c4ccc(-c5cc(F)c(-c6ccc(-c7ccc(C)c8nc(-c9cccc(C)c9)c(-c9cccc(C)c9)nc78)s6)cc5F)s4)ccc(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6sc(C)cc6c(-c6ccc(CC(CC)CCCC)s6)c5s4)c3nc2-c2cccc(C)c2)c1.
What is the InChIKey of 5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline?
The InChIKey is YNJFYFLPJURWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H98F2N4OS6/c1-11-16-19-20-21-22-49-108-71-36-26-35-70(56-71)96-95(69-34-25-29-62(8)52-69)106-99-76(89-59-80-91(88-44-39-73(111-88)55-66(15-5)31-18-13-3)100-79(53-64(10)109-100)90(101(80)114-89)87-43-38-72(110-87)54-65(14-4)30-17-12-2)42-41-75(98(99)107-96)84-46-48-86(113-84)78-58-81(102)77(57-82(78)103)85-47-45-83(112-85)74-40-37-63(9)92-97(74)105-94(68-33-24-28-61(7)51-68)93(104-92)67-32-23-27-60(6)50-67/h23-29,32-48,50-53,56-59,65-66H,11-22,30-31,49,54-55H2,1-10H3.
What are the key properties of 5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline?
5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline has a molecular weight of 1614.32 g/mol, XLogP of 32.66, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-[5-[8-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(3-methylphenyl)-3-(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-8-methyl-2,3-bis(3-methylphenyl)quinoxaline is sourced from PubChem (CID 159540201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).