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)-5,6-dioctoxy-2,1,3-benzothiadiazole

C72H88N4O4S5 — CID 121425391

IUPAC4-[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)-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4cc5sc(-c6c(OCCCCCCCC)c(OCCCCCCCC)c(-c7cc8sc(C)cc8s7)c7nsnc67)cc5s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C72H88N4O4S5/c1-7-11-15-19-23-27-39-77-53-35-31-33-51(44-53)66-67(52-34-32-36-54(45-52)78-40-28-24-20-16-12-8-2)74-68-55(38-37-49(5)65(68)73-66)56-46-59-60(82-56)48-62(84-59)64-70-69(75-85-76-70)63(61-47-58-57(83-61)43-50(6)81-58)71(79-41-29-25-21-17-13-9-3)72(64)80-42-30-26-22-18-14-10-4/h31-38,43-48H,7-30,39-42H2,1-6H3
InChIKeyIXDKXXQQMGRSKY-UHFFFAOYSA-N
MW1233.85 g/mol
LogP24.10
Rot. Bonds37

About 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)-5,6-dioctoxy-2,1,3-benzothiadiazole

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)-5,6-dioctoxy-2,1,3-benzothiadiazole (PubChem CID 121425391) has the molecular formula C72H88N4O4S5 and a molecular weight of 1233.85 g/mol. Its IUPAC name is 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)-5,6-dioctoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[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)-5,6-dioctoxy-2,1,3-benzothiadiazole
PubChem CID121425391
Molecular FormulaC72H88N4O4S5
Molecular Weight1233.85 g/mol
Exact Mass1232.54
IUPAC Name4-[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)-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4cc5sc(-c6c(OCCCCCCCC)c(OCCCCCCCC)c(-c7cc8sc(C)cc8s7)c7nsnc67)cc5s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C72H88N4O4S5/c1-7-11-15-19-23-27-39-77-53-35-31-33-51(44-53)66-67(52-34-32-36-54(45-52)78-40-28-24-20-16-12-8-2)74-68-55(38-37-49(5)65(68)73-66)56-46-59-60(82-56)48-62(84-59)64-70-69(75-85-76-70)63(61-47-58-57(83-61)43-50(6)81-58)71(79-41-29-25-21-17-13-9-3)72(64)80-42-30-26-22-18-14-10-4/h31-38,43-48H,7-30,39-42H2,1-6H3
InChIKeyIXDKXXQQMGRSKY-UHFFFAOYSA-N
XLogP24.10
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds37
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001233.85
LogP ≤ 524.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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)-5,6-dioctoxy-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-5,6-dioctoxy-2,1,3-benzothiadiazole?
The IUPAC name of 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)-5,6-dioctoxy-2,1,3-benzothiadiazole (CID 121425391) is 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)-5,6-dioctoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 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)-5,6-dioctoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 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)-5,6-dioctoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4cc5sc(-c6c(OCCCCCCCC)c(OCCCCCCCC)c(-c7cc8sc(C)cc8s7)c7nsnc67)cc5s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 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)-5,6-dioctoxy-2,1,3-benzothiadiazole?
The InChIKey is IXDKXXQQMGRSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H88N4O4S5/c1-7-11-15-19-23-27-39-77-53-35-31-33-51(44-53)66-67(52-34-32-36-54(45-52)78-40-28-24-20-16-12-8-2)74-68-55(38-37-49(5)65(68)73-66)56-46-59-60(82-56)48-62(84-59)64-70-69(75-85-76-70)63(61-47-58-57(83-61)43-50(6)81-58)71(79-41-29-25-21-17-13-9-3)72(64)80-42-30-26-22-18-14-10-4/h31-38,43-48H,7-30,39-42H2,1-6H3.
What are the key properties of 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)-5,6-dioctoxy-2,1,3-benzothiadiazole?
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)-5,6-dioctoxy-2,1,3-benzothiadiazole has a molecular weight of 1233.85 g/mol, XLogP of 24.10, 37 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-5,6-dioctoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 121425391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).