4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole

C68H88N4O4S3 — CID 121425380

IUPAC4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5c(OCCCCCCCC)c(OCCCCCCCC)c(-c6ccc(C)s6)c6nsnc56)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C68H88N4O4S3/c1-7-11-15-19-23-27-43-73-53-35-31-33-51(47-53)62-63(52-34-32-36-54(48-52)74-44-28-24-20-16-12-8-2)70-64-55(39-37-49(5)61(64)69-62)56-41-42-58(78-56)60-66-65(71-79-72-66)59(57-40-38-50(6)77-57)67(75-45-29-25-21-17-13-9-3)68(60)76-46-30-26-22-18-14-10-4/h31-42,47-48H,7-30,43-46H2,1-6H3
InChIKeyNXYCSDSDZRJUDA-UHFFFAOYSA-N
MW1121.68 g/mol
LogP21.67
Rot. Bonds37

About 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole

4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole (PubChem CID 121425380) has the molecular formula C68H88N4O4S3 and a molecular weight of 1121.68 g/mol. Its IUPAC name is 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
PubChem CID121425380
Molecular FormulaC68H88N4O4S3
Molecular Weight1121.68 g/mol
Exact Mass1120.60
IUPAC Name4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5c(OCCCCCCCC)c(OCCCCCCCC)c(-c6ccc(C)s6)c6nsnc56)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C68H88N4O4S3/c1-7-11-15-19-23-27-43-73-53-35-31-33-51(47-53)62-63(52-34-32-36-54(48-52)74-44-28-24-20-16-12-8-2)70-64-55(39-37-49(5)61(64)69-62)56-41-42-58(78-56)60-66-65(71-79-72-66)59(57-40-38-50(6)77-57)67(75-45-29-25-21-17-13-9-3)68(60)76-46-30-26-22-18-14-10-4/h31-42,47-48H,7-30,43-46H2,1-6H3
InChIKeyNXYCSDSDZRJUDA-UHFFFAOYSA-N
XLogP21.67
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001121.68
LogP ≤ 521.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole (CID 121425380) is 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5c(OCCCCCCCC)c(OCCCCCCCC)c(-c6ccc(C)s6)c6nsnc56)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?
The InChIKey is NXYCSDSDZRJUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H88N4O4S3/c1-7-11-15-19-23-27-43-73-53-35-31-33-51(47-53)62-63(52-34-32-36-54(48-52)74-44-28-24-20-16-12-8-2)70-64-55(39-37-49(5)61(64)69-62)56-41-42-58(78-56)60-66-65(71-79-72-66)59(57-40-38-50(6)77-57)67(75-45-29-25-21-17-13-9-3)68(60)76-46-30-26-22-18-14-10-4/h31-42,47-48H,7-30,43-46H2,1-6H3.
What are the key properties of 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole?
4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole has a molecular weight of 1121.68 g/mol, XLogP of 21.67, 37 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]-7-(5-methylthiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 121425380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).