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

C78H88F2N2O2S6 — CID 122379775

IUPAC5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4ccc(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sccc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C78H88F2N2O2S6/c1-7-13-17-19-21-23-42-83-55-32-25-30-53(48-55)73-74(54-31-26-33-56(49-54)84-43-24-22-20-18-14-8-2)82-76-70(72(80)71(79)69(75(76)81-73)62-34-27-44-85-62)65-40-39-61(89-65)66-50-60-68(64-38-36-58(88-64)47-52(12-6)29-16-10-4)77-59(41-45-86-77)67(78(60)90-66)63-37-35-57(87-63)46-51(11-5)28-15-9-3/h25-27,30-41,44-45,48-52H,7-24,28-29,42-43,46-47H2,1-6H3
InChIKeyRWJZSWYIXDDKSP-UHFFFAOYSA-N
MW1315.97 g/mol
LogP27.25
Rot. Bonds35

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

5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline (PubChem CID 122379775) has the molecular formula C78H88F2N2O2S6 and a molecular weight of 1315.97 g/mol. Its IUPAC name is 5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline.

Molecular Properties

Compound Name5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline
PubChem CID122379775
Molecular FormulaC78H88F2N2O2S6
Molecular Weight1315.97 g/mol
Exact Mass1314.51
IUPAC Name5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4ccc(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sccc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C78H88F2N2O2S6/c1-7-13-17-19-21-23-42-83-55-32-25-30-53(48-55)73-74(54-31-26-33-56(49-54)84-43-24-22-20-18-14-8-2)82-76-70(72(80)71(79)69(75(76)81-73)62-34-27-44-85-62)65-40-39-61(89-65)66-50-60-68(64-38-36-58(88-64)47-52(12-6)29-16-10-4)77-59(41-45-86-77)67(78(60)90-66)63-37-35-57(87-63)46-51(11-5)28-15-9-3/h25-27,30-41,44-45,48-52H,7-24,28-29,42-43,46-47H2,1-6H3
InChIKeyRWJZSWYIXDDKSP-UHFFFAOYSA-N
XLogP27.25
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds35
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.97
LogP ≤ 527.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline 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-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline?
The IUPAC name of 5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline (CID 122379775) is 5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline.
What is the SMILES notation for 5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline?
The canonical SMILES for 5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline is CCCCCCCCOc1cccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4ccc(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sccc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline?
The InChIKey is RWJZSWYIXDDKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H88F2N2O2S6/c1-7-13-17-19-21-23-42-83-55-32-25-30-53(48-55)73-74(54-31-26-33-56(49-54)84-43-24-22-20-18-14-8-2)82-76-70(72(80)71(79)69(75(76)81-73)62-34-27-44-85-62)65-40-39-61(89-65)66-50-60-68(64-38-36-58(88-64)47-52(12-6)29-16-10-4)77-59(41-45-86-77)67(78(60)90-66)63-37-35-57(87-63)46-51(11-5)28-15-9-3/h25-27,30-41,44-45,48-52H,7-24,28-29,42-43,46-47H2,1-6H3.
What are the key properties of 5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline?
5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline has a molecular weight of 1315.97 g/mol, XLogP of 27.25, 35 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-6,7-difluoro-2,3-bis(3-octoxyphenyl)-8-thiophen-2-ylquinoxaline is sourced from PubChem (CID 122379775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).