5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline

C82H84F2N2O2S8 — CID 122379777

IUPAC5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(-c5cccs5)s4)c(F)c(F)c(-c4ccc(-c5ccc(-c6cc7c(-c8ccc(CCCCCC)s8)c8sccc8c(-c8ccc(CCCCCC)s8)c7s6)s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C82H84F2N2O2S8/c1-5-9-13-17-19-23-46-87-55-30-25-28-53(50-55)77-78(54-29-26-31-56(51-54)88-47-24-20-18-14-10-6-2)86-80-74(76(84)75(83)73(79(80)85-77)68-43-41-62(94-68)61-34-27-48-89-61)69-44-42-64(95-69)63-39-40-65(93-63)70-52-60-72(67-38-36-58(92-67)33-22-16-12-8-4)81-59(45-49-90-81)71(82(60)96-70)66-37-35-57(91-66)32-21-15-11-7-3/h25-31,34-45,48-52H,5-24,32-33,46-47H2,1-4H3
InChIKeyKSXVREMNDCBQMY-UHFFFAOYSA-N
MW1424.12 g/mol
LogP29.43
Rot. Bonds35

About 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline

5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline (PubChem CID 122379777) has the molecular formula C82H84F2N2O2S8 and a molecular weight of 1424.12 g/mol. Its IUPAC name is 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline
PubChem CID122379777
Molecular FormulaC82H84F2N2O2S8
Molecular Weight1424.12 g/mol
Exact Mass1422.43
IUPAC Name5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(-c5cccs5)s4)c(F)c(F)c(-c4ccc(-c5ccc(-c6cc7c(-c8ccc(CCCCCC)s8)c8sccc8c(-c8ccc(CCCCCC)s8)c7s6)s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C82H84F2N2O2S8/c1-5-9-13-17-19-23-46-87-55-30-25-28-53(50-55)77-78(54-29-26-31-56(51-54)88-47-24-20-18-14-10-6-2)86-80-74(76(84)75(83)73(79(80)85-77)68-43-41-62(94-68)61-34-27-48-89-61)69-44-42-64(95-69)63-39-40-65(93-63)70-52-60-72(67-38-36-58(92-67)33-22-16-12-8-4)81-59(45-49-90-81)71(82(60)96-70)66-37-35-57(91-66)32-21-15-11-7-3/h25-31,34-45,48-52H,5-24,32-33,46-47H2,1-4H3
InChIKeyKSXVREMNDCBQMY-UHFFFAOYSA-N
XLogP29.43
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds35
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.12
LogP ≤ 529.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline with MolForge

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Related Compounds

5,8-Bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis-(3-(hexyloxy)phenyl)quinoxaline
CID 133064385
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
5,8-Bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-(hexyloxy)phenyl)quinoxaline
CID 91885153
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(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline
CID 142722003
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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline?
The IUPAC name of 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline (CID 122379777) is 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline?
The canonical SMILES for 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline is CCCCCCCCOc1cccc(-c2nc3c(-c4ccc(-c5cccs5)s4)c(F)c(F)c(-c4ccc(-c5ccc(-c6cc7c(-c8ccc(CCCCCC)s8)c8sccc8c(-c8ccc(CCCCCC)s8)c7s6)s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline?
The InChIKey is KSXVREMNDCBQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H84F2N2O2S8/c1-5-9-13-17-19-23-46-87-55-30-25-28-53(50-55)77-78(54-29-26-31-56(51-54)88-47-24-20-18-14-10-6-2)86-80-74(76(84)75(83)73(79(80)85-77)68-43-41-62(94-68)61-34-27-48-89-61)69-44-42-64(95-69)63-39-40-65(93-63)70-52-60-72(67-38-36-58(92-67)33-22-16-12-8-4)81-59(45-49-90-81)71(82(60)96-70)66-37-35-57(91-66)32-21-15-11-7-3/h25-31,34-45,48-52H,5-24,32-33,46-47H2,1-4H3.
What are the key properties of 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline?
5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline has a molecular weight of 1424.12 g/mol, XLogP of 29.43, 35 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[4,8-bis(5-hexylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-(5-thiophen-2-ylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 122379777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).