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

C76H92N4O4S5 — CID 121425381

IUPAC4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5ccc(-c6c(OCCCCCCCC)c(OCCCCCCCC)c(-c7ccc(-c8ccc(C)s8)s7)c7nsnc67)s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C76H92N4O4S5/c1-7-11-15-19-23-27-47-81-57-35-31-33-55(51-57)70-71(56-34-32-36-58(52-56)82-48-28-24-20-16-12-8-2)78-72-59(39-37-53(5)69(72)77-70)60-41-42-63(86-60)64-44-46-66(88-64)68-74-73(79-89-80-74)67(65-45-43-62(87-65)61-40-38-54(6)85-61)75(83-49-29-25-21-17-13-9-3)76(68)84-50-30-26-22-18-14-10-4/h31-46,51-52H,7-30,47-50H2,1-6H3
InChIKeyUQLOTEIHEIVMIJ-UHFFFAOYSA-N
MW1285.93 g/mol
LogP25.12
Rot. Bonds39

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

4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole (PubChem CID 121425381) has the molecular formula C76H92N4O4S5 and a molecular weight of 1285.93 g/mol. Its IUPAC name is 4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
PubChem CID121425381
Molecular FormulaC76H92N4O4S5
Molecular Weight1285.93 g/mol
Exact Mass1284.57
IUPAC Name4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
SMILESCCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5ccc(-c6c(OCCCCCCCC)c(OCCCCCCCC)c(-c7ccc(-c8ccc(C)s8)s7)c7nsnc67)s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1
InChIInChI=1S/C76H92N4O4S5/c1-7-11-15-19-23-27-47-81-57-35-31-33-55(51-57)70-71(56-34-32-36-58(52-56)82-48-28-24-20-16-12-8-2)78-72-59(39-37-53(5)69(72)77-70)60-41-42-63(86-60)64-44-46-66(88-64)68-74-73(79-89-80-74)67(65-45-43-62(87-65)61-40-38-54(6)85-61)75(83-49-29-25-21-17-13-9-3)76(68)84-50-30-26-22-18-14-10-4/h31-46,51-52H,7-30,47-50H2,1-6H3
InChIKeyUQLOTEIHEIVMIJ-UHFFFAOYSA-N
XLogP25.12
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds39
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.93
LogP ≤ 525.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole (CID 121425381) is 4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole is CCCCCCCCOc1cccc(-c2nc3c(C)ccc(-c4ccc(-c5ccc(-c6c(OCCCCCCCC)c(OCCCCCCCC)c(-c7ccc(-c8ccc(C)s8)s7)c7nsnc67)s5)s4)c3nc2-c2cccc(OCCCCCCCC)c2)c1.
What is the InChIKey of 4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole?
The InChIKey is UQLOTEIHEIVMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H92N4O4S5/c1-7-11-15-19-23-27-47-81-57-35-31-33-55(51-57)70-71(56-34-32-36-58(52-56)82-48-28-24-20-16-12-8-2)78-72-59(39-37-53(5)69(72)77-70)60-41-42-63(86-60)64-44-46-66(88-64)68-74-73(79-89-80-74)67(65-45-43-62(87-65)61-40-38-54(6)85-61)75(83-49-29-25-21-17-13-9-3)76(68)84-50-30-26-22-18-14-10-4/h31-46,51-52H,7-30,47-50H2,1-6H3.
What are the key properties of 4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole?
4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole has a molecular weight of 1285.93 g/mol, XLogP of 25.12, 39 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[8-methyl-2,3-bis(3-octoxyphenyl)quinoxalin-5-yl]thiophen-2-yl]thiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 121425381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).