8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline

C107H120N4O5S8 — CID 121370074

IUPAC8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5cc6c(OCC(CC)CCCC)c7sc(-c8ccc(-c9ccc(-c%10ccc(-c%11cc%12c(OCC(CC)CCCC)c%13sc(C)cc%13c(OCC(CC)CCCC)c%12s%11)s%10)c%10nccnc9%10)s8)cc7c(OCC(CC)CCCC)c6s5)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C107H120N4O5S8/c1-13-22-27-28-29-30-55-112-75-40-32-39-74(58-75)95-94(73-38-31-33-66(10)56-73)110-99-79(45-44-78(98(99)111-95)84-46-41-67(11)117-84)87-49-52-90(121-87)93-61-83-103(116-65-72(21-9)37-26-17-5)106-82(102(107(83)124-93)115-64-71(20-8)36-25-16-4)60-92(123-106)89-51-48-86(120-89)77-43-42-76(96-97(77)109-54-53-108-96)85-47-50-88(119-85)91-59-81-101(114-63-70(19-7)35-24-15-3)104-80(57-68(12)118-104)100(105(81)122-91)113-62-69(18-6)34-23-14-2/h31-33,38-54,56-61,69-72H,13-30,34-37,55,62-65H2,1-12H3
InChIKeyDFHBNEJCTONVJX-UHFFFAOYSA-N
MW1798.70 g/mol
LogP35.73
Rot. Bonds45

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

8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline (PubChem CID 121370074) has the molecular formula C107H120N4O5S8 and a molecular weight of 1798.70 g/mol. Its IUPAC name is 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline.

Molecular Properties

Compound Name8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline
PubChem CID121370074
Molecular FormulaC107H120N4O5S8
Molecular Weight1798.70 g/mol
Exact Mass1796.70
IUPAC Name8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5cc6c(OCC(CC)CCCC)c7sc(-c8ccc(-c9ccc(-c%10ccc(-c%11cc%12c(OCC(CC)CCCC)c%13sc(C)cc%13c(OCC(CC)CCCC)c%12s%11)s%10)c%10nccnc9%10)s8)cc7c(OCC(CC)CCCC)c6s5)s4)c3nc2-c2cccc(C)c2)c1
InChIInChI=1S/C107H120N4O5S8/c1-13-22-27-28-29-30-55-112-75-40-32-39-74(58-75)95-94(73-38-31-33-66(10)56-73)110-99-79(45-44-78(98(99)111-95)84-46-41-67(11)117-84)87-49-52-90(121-87)93-61-83-103(116-65-72(21-9)37-26-17-5)106-82(102(107(83)124-93)115-64-71(20-8)36-25-16-4)60-92(123-106)89-51-48-86(120-89)77-43-42-76(96-97(77)109-54-53-108-96)85-47-50-88(119-85)91-59-81-101(114-63-70(19-7)35-24-15-3)104-80(57-68(12)118-104)100(105(81)122-91)113-62-69(18-6)34-23-14-2/h31-33,38-54,56-61,69-72H,13-30,34-37,55,62-65H2,1-12H3
InChIKeyDFHBNEJCTONVJX-UHFFFAOYSA-N
XLogP35.73
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds45
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001798.70
LogP ≤ 535.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline?
The IUPAC name of 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline (CID 121370074) is 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline.
What is the SMILES notation for 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline?
The canonical SMILES for 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline is CCCCCCCCOc1cccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5cc6c(OCC(CC)CCCC)c7sc(-c8ccc(-c9ccc(-c%10ccc(-c%11cc%12c(OCC(CC)CCCC)c%13sc(C)cc%13c(OCC(CC)CCCC)c%12s%11)s%10)c%10nccnc9%10)s8)cc7c(OCC(CC)CCCC)c6s5)s4)c3nc2-c2cccc(C)c2)c1.
What is the InChIKey of 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline?
The InChIKey is DFHBNEJCTONVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H120N4O5S8/c1-13-22-27-28-29-30-55-112-75-40-32-39-74(58-75)95-94(73-38-31-33-66(10)56-73)110-99-79(45-44-78(98(99)111-95)84-46-41-67(11)117-84)87-49-52-90(121-87)93-61-83-103(116-65-72(21-9)37-26-17-5)106-82(102(107(83)124-93)115-64-71(20-8)36-25-16-4)60-92(123-106)89-51-48-86(120-89)77-43-42-76(96-97(77)109-54-53-108-96)85-47-50-88(119-85)91-59-81-101(114-63-70(19-7)35-24-15-3)104-80(57-68(12)118-104)100(105(81)122-91)113-62-69(18-6)34-23-14-2/h31-33,38-54,56-61,69-72H,13-30,34-37,55,62-65H2,1-12H3.
What are the key properties of 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline?
8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline has a molecular weight of 1798.70 g/mol, XLogP of 35.73, 45 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2-(3-methylphenyl)-5-(5-methylthiophen-2-yl)-3-(3-octoxyphenyl)quinoxaline is sourced from PubChem (CID 121370074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).