8-[4,8-bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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

C112H116F2N4O4S4 — CID 158251608

IUPAC8-[4,8-bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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(-c5ccc(-c6ccc(-c7ccc(-c8cc9c(-c%10cccc(OCC(CC)CCCC)c%10)c%10sc(C)cc%10c(-c%10cccc(OCC(CC)CCCC)c%10)c9s8)c8nc(-c9cccc(C)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)c(F)c5F)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C112H116F2N4O4S4/c1-11-17-21-23-25-27-59-119-83-45-33-43-81(66-83)106-104(79-41-29-35-71(7)61-79)116-108-89(50-49-73(9)103(108)115-106)96-57-55-94(124-96)87-51-52-88(102(114)101(87)113)95-56-58-97(125-95)90-53-54-91(110-109(90)118-107(105(117-110)80-42-30-36-72(8)62-80)82-44-34-46-84(67-82)120-60-28-26-24-22-18-12-2)98-68-93-100(78-40-32-48-86(65-78)122-70-76(16-6)38-20-14-4)111-92(63-74(10)123-111)99(112(93)126-98)77-39-31-47-85(64-77)121-69-75(15-5)37-19-13-3/h29-36,39-58,61-68,75-76H,11-28,37-38,59-60,69-70H2,1-10H3
InChIKeyQTVUEYAMYYBFNC-UHFFFAOYSA-N
MW1748.45 g/mol
LogP34.64
Rot. Bonds41

About 8-[4,8-bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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 158251608) has the molecular formula C112H116F2N4O4S4 and a molecular weight of 1748.45 g/mol. Its IUPAC name is 8-[4,8-bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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 CID158251608
Molecular FormulaC112H116F2N4O4S4
Molecular Weight1748.45 g/mol
Exact Mass1746.78
IUPAC Name8-[4,8-bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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(-c5ccc(-c6ccc(-c7ccc(-c8cc9c(-c%10cccc(OCC(CC)CCCC)c%10)c%10sc(C)cc%10c(-c%10cccc(OCC(CC)CCCC)c%10)c9s8)c8nc(-c9cccc(C)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)c(F)c5F)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C112H116F2N4O4S4/c1-11-17-21-23-25-27-59-119-83-45-33-43-81(66-83)106-104(79-41-29-35-71(7)61-79)116-108-89(50-49-73(9)103(108)115-106)96-57-55-94(124-96)87-51-52-88(102(114)101(87)113)95-56-58-97(125-95)90-53-54-91(110-109(90)118-107(105(117-110)80-42-30-36-72(8)62-80)82-44-34-46-84(67-82)120-60-28-26-24-22-18-12-2)98-68-93-100(78-40-32-48-86(65-78)122-70-76(16-6)38-20-14-4)111-92(63-74(10)123-111)99(112(93)126-98)77-39-31-47-85(64-77)121-69-75(15-5)37-19-13-3/h29-36,39-58,61-68,75-76H,11-28,37-38,59-60,69-70H2,1-10H3
InChIKeyQTVUEYAMYYBFNC-UHFFFAOYSA-N
XLogP34.64
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds41
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001748.45
LogP ≤ 534.64
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[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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 158251608) is 8-[4,8-bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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(-c5ccc(-c6ccc(-c7ccc(-c8cc9c(-c%10cccc(OCC(CC)CCCC)c%10)c%10sc(C)cc%10c(-c%10cccc(OCC(CC)CCCC)c%10)c9s8)c8nc(-c9cccc(C)c9)c(-c9cccc(OCCCCCCCC)c9)nc78)s6)c(F)c5F)s4)c3nc2-c2cccc(C)c2)c1.
What is the InChIKey of 8-[4,8-bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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 QTVUEYAMYYBFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H116F2N4O4S4/c1-11-17-21-23-25-27-59-119-83-45-33-43-81(66-83)106-104(79-41-29-35-71(7)61-79)116-108-89(50-49-73(9)103(108)115-106)96-57-55-94(124-96)87-51-52-88(102(114)101(87)113)95-56-58-97(125-95)90-53-54-91(110-109(90)118-107(105(117-110)80-42-30-36-72(8)62-80)82-44-34-46-84(67-82)120-60-28-26-24-22-18-12-2)98-68-93-100(78-40-32-48-86(65-78)122-70-76(16-6)38-20-14-4)111-92(63-74(10)123-111)99(112(93)126-98)77-39-31-47-85(64-77)121-69-75(15-5)37-19-13-3/h29-36,39-58,61-68,75-76H,11-28,37-38,59-60,69-70H2,1-10H3.
What are the key properties of 8-[4,8-bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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 1748.45 g/mol, XLogP of 34.64, 41 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,8-bis[3-(2-ethylhexoxy)phenyl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-[5-[2,3-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 158251608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).