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

C94H108F2N2O2S8 — CID 122403090

IUPAC5-[5-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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(-c7csc(-c8ccc(CC(CCCC)CCCCCC)s8)c7)c7sccc7c(-c7csc(-c8ccc(CC(CCCC)CCCCCC)s8)c7)c6s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C94H108F2N2O2S8/c1-7-13-19-23-25-29-50-99-69-40-31-38-65(56-69)89-90(66-39-32-41-70(57-66)100-51-30-26-24-20-14-8-2)98-92-86(88(96)87(95)85(91(92)97-89)78-42-33-52-101-78)79-48-47-77(107-79)82-60-74-84(68-59-81(104-62-68)76-46-44-72(106-76)55-64(35-18-12-6)37-28-22-16-10-4)93-73(49-53-102-93)83(94(74)108-82)67-58-80(103-61-67)75-45-43-71(105-75)54-63(34-17-11-5)36-27-21-15-9-3/h31-33,38-49,52-53,56-64H,7-30,34-37,50-51,54-55H2,1-6H3
InChIKeyVSDQRPYITCKVOF-UHFFFAOYSA-N
MW1592.44 g/mol
LogP33.83
Rot. Bonds45

About 5-[5-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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 122403090) has the molecular formula C94H108F2N2O2S8 and a molecular weight of 1592.44 g/mol. Its IUPAC name is 5-[5-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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 CID122403090
Molecular FormulaC94H108F2N2O2S8
Molecular Weight1592.44 g/mol
Exact Mass1590.61
IUPAC Name5-[5-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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(-c7csc(-c8ccc(CC(CCCC)CCCCCC)s8)c7)c7sccc7c(-c7csc(-c8ccc(CC(CCCC)CCCCCC)s8)c7)c6s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C94H108F2N2O2S8/c1-7-13-19-23-25-29-50-99-69-40-31-38-65(56-69)89-90(66-39-32-41-70(57-66)100-51-30-26-24-20-14-8-2)98-92-86(88(96)87(95)85(91(92)97-89)78-42-33-52-101-78)79-48-47-77(107-79)82-60-74-84(68-59-81(104-62-68)76-46-44-72(106-76)55-64(35-18-12-6)37-28-22-16-10-4)93-73(49-53-102-93)83(94(74)108-82)67-58-80(103-61-67)75-45-43-71(105-75)54-63(34-17-11-5)36-27-21-15-9-3/h31-33,38-49,52-53,56-64H,7-30,34-37,50-51,54-55H2,1-6H3
InChIKeyVSDQRPYITCKVOF-UHFFFAOYSA-N
XLogP33.83
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds45
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.44
LogP ≤ 533.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-[5-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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

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(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
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-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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 122403090) is 5-[5-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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(-c7csc(-c8ccc(CC(CCCC)CCCCCC)s8)c7)c7sccc7c(-c7csc(-c8ccc(CC(CCCC)CCCCCC)s8)c7)c6s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 5-[5-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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 VSDQRPYITCKVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H108F2N2O2S8/c1-7-13-19-23-25-29-50-99-69-40-31-38-65(56-69)89-90(66-39-32-41-70(57-66)100-51-30-26-24-20-14-8-2)98-92-86(88(96)87(95)85(91(92)97-89)78-42-33-52-101-78)79-48-47-77(107-79)82-60-74-84(68-59-81(104-62-68)76-46-44-72(106-76)55-64(35-18-12-6)37-28-22-16-10-4)93-73(49-53-102-93)83(94(74)108-82)67-58-80(103-61-67)75-45-43-71(105-75)54-63(34-17-11-5)36-27-21-15-9-3/h31-33,38-49,52-53,56-64H,7-30,34-37,50-51,54-55H2,1-6H3.
What are the key properties of 5-[5-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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 1592.44 g/mol, XLogP of 33.83, 45 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4,8-bis[5-[5-(2-butyloctyl)thiophen-2-yl]thiophen-3-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 122403090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).