6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole

C65H74N4O3S5 — CID 129212530

IUPAC6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4cc5sc(-c6c(OCCCCCCCC)c(C)c(-c7cc8sc(C)cc8s7)c7nsnc67)cc5s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C65H74N4O3S5/c1-7-10-13-16-19-22-33-70-47-29-25-27-45(37-47)60-61(46-28-26-30-48(38-46)71-34-23-20-17-14-11-8-2)67-62-49(32-31-42(4)59(62)66-60)50-39-53-54(74-50)41-56(76-53)58-64-63(68-77-69-64)57(55-40-52-51(75-55)36-43(5)73-52)44(6)65(58)72-35-24-21-18-15-12-9-3/h25-32,36-41H,7-24,33-35H2,1-6H3
InChIKeyUWUHZEFYMNCDLR-UHFFFAOYSA-N
MW1119.67 g/mol
LogP21.67
Rot. Bonds29

About 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole

6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole (PubChem CID 129212530) has the molecular formula C65H74N4O3S5 and a molecular weight of 1119.67 g/mol. Its IUPAC name is 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole
PubChem CID129212530
Molecular FormulaC65H74N4O3S5
Molecular Weight1119.67 g/mol
Exact Mass1118.44
IUPAC Name6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4cc5sc(-c6c(OCCCCCCCC)c(C)c(-c7cc8sc(C)cc8s7)c7nsnc67)cc5s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C65H74N4O3S5/c1-7-10-13-16-19-22-33-70-47-29-25-27-45(37-47)60-61(46-28-26-30-48(38-46)71-34-23-20-17-14-11-8-2)67-62-49(32-31-42(4)59(62)66-60)50-39-53-54(74-50)41-56(76-53)58-64-63(68-77-69-64)57(55-40-52-51(75-55)36-43(5)73-52)44(6)65(58)72-35-24-21-18-15-12-9-3/h25-32,36-41H,7-24,33-35H2,1-6H3
InChIKeyUWUHZEFYMNCDLR-UHFFFAOYSA-N
XLogP21.67
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.67
LogP ≤ 521.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole?
The IUPAC name of 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole (CID 129212530) is 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4cc5sc(-c6c(OCCCCCCCC)c(C)c(-c7cc8sc(C)cc8s7)c7nsnc67)cc5s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole?
The InChIKey is UWUHZEFYMNCDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74N4O3S5/c1-7-10-13-16-19-22-33-70-47-29-25-27-45(37-47)60-61(46-28-26-30-48(38-46)71-34-23-20-17-14-11-8-2)67-62-49(32-31-42(4)59(62)66-60)50-39-53-54(74-50)41-56(76-53)58-64-63(68-77-69-64)57(55-40-52-51(75-55)36-43(5)73-52)44(6)65(58)72-35-24-21-18-15-12-9-3/h25-32,36-41H,7-24,33-35H2,1-6H3.
What are the key properties of 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole?
6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole has a molecular weight of 1119.67 g/mol, XLogP of 21.67, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thieno[3,2-b]thiophen-5-yl]-7-(2-methylthieno[3,2-b]thiophen-5-yl)-5-octoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 129212530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).