5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline

C81H91F2N3O2S6 — CID 170529383

IUPAC5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline
SMILES[C-]#[N+]c1cc(-c2ccc(C)s2)c2nc(-c3ccc(OCC(CC)CCCC)cc3)c(-c3ccc(OCC(CC)CCCC)cc3)nc2c1-c1ccc(-c2cc3c(-c4cc(F)c(CC(CC)CCCC)s4)c4sc(C)cc4c(-c4cc(F)c(CC(CC)CCCC)s4)c3s2)s1
InChIInChI=1S/C81H91F2N3O2S6/c1-12-20-24-51(16-5)41-68-62(82)45-71(92-68)73-60-40-50(10)90-80(60)74(72-46-63(83)69(93-72)42-52(17-6)25-21-13-2)61-44-70(94-81(61)73)66-38-39-67(91-66)75-64(84-11)43-59(65-37-28-49(9)89-65)78-79(75)86-77(56-31-35-58(36-32-56)88-48-54(19-8)27-23-15-4)76(85-78)55-29-33-57(34-30-55)87-47-53(18-7)26-22-14-3/h28-40,43-46,51-54H,12-27,41-42,47-48H2,1-10H3
InChIKeyQTEKQEBMMZXCLI-UHFFFAOYSA-N
MW1369.04 g/mol
LogP28.13
Rot. Bonds33

About 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline

5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 170529383) has the molecular formula C81H91F2N3O2S6 and a molecular weight of 1369.04 g/mol. Its IUPAC name is 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID170529383
Molecular FormulaC81H91F2N3O2S6
Molecular Weight1369.04 g/mol
Exact Mass1367.54
IUPAC Name5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline
SMILES[C-]#[N+]c1cc(-c2ccc(C)s2)c2nc(-c3ccc(OCC(CC)CCCC)cc3)c(-c3ccc(OCC(CC)CCCC)cc3)nc2c1-c1ccc(-c2cc3c(-c4cc(F)c(CC(CC)CCCC)s4)c4sc(C)cc4c(-c4cc(F)c(CC(CC)CCCC)s4)c3s2)s1
InChIInChI=1S/C81H91F2N3O2S6/c1-12-20-24-51(16-5)41-68-62(82)45-71(92-68)73-60-40-50(10)90-80(60)74(72-46-63(83)69(93-72)42-52(17-6)25-21-13-2)61-44-70(94-81(61)73)66-38-39-67(91-66)75-64(84-11)43-59(65-37-28-49(9)89-65)78-79(75)86-77(56-31-35-58(36-32-56)88-48-54(19-8)27-23-15-4)76(85-78)55-29-33-57(34-30-55)87-47-53(18-7)26-22-14-3/h28-40,43-46,51-54H,12-27,41-42,47-48H2,1-10H3
InChIKeyQTEKQEBMMZXCLI-UHFFFAOYSA-N
XLogP28.13
TPSA48.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001369.04
LogP ≤ 528.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline (CID 170529383) is 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline is [C-]#[N+]c1cc(-c2ccc(C)s2)c2nc(-c3ccc(OCC(CC)CCCC)cc3)c(-c3ccc(OCC(CC)CCCC)cc3)nc2c1-c1ccc(-c2cc3c(-c4cc(F)c(CC(CC)CCCC)s4)c4sc(C)cc4c(-c4cc(F)c(CC(CC)CCCC)s4)c3s2)s1.
What is the InChIKey of 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is QTEKQEBMMZXCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H91F2N3O2S6/c1-12-20-24-51(16-5)41-68-62(82)45-71(92-68)73-60-40-50(10)90-80(60)74(72-46-63(83)69(93-72)42-52(17-6)25-21-13-2)61-44-70(94-81(61)73)66-38-39-67(91-66)75-64(84-11)43-59(65-37-28-49(9)89-65)78-79(75)86-77(56-31-35-58(36-32-56)88-48-54(19-8)27-23-15-4)76(85-78)55-29-33-57(34-30-55)87-47-53(18-7)26-22-14-3/h28-40,43-46,51-54H,12-27,41-42,47-48H2,1-10H3.
What are the key properties of 5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline?
5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 1369.04 g/mol, XLogP of 28.13, 33 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)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,3-bis[4-(2-ethylhexoxy)phenyl]-6-isocyano-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 170529383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).