4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C76H102N4O2S5 — CID 162474139

IUPAC4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCCCC(CCCCCCCC)COc1ccc(-c2nc3c(-c4ccc(C)s4)c4nsnc4c(-c4ccc(-c5cc6sc(C)cc6s5)s4)c3nc2-c2ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C76H102N4O2S5/c1-7-11-15-19-23-25-29-33-37-57(35-31-27-21-17-13-9-3)53-81-61-44-40-59(41-45-61)71-72(60-42-46-62(47-43-60)82-54-58(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2)78-74-70(65-50-49-63(85-65)67-52-68-66(86-67)51-56(6)84-68)76-75(79-87-80-76)69(73(74)77-71)64-48-39-55(5)83-64/h39-52,57-58H,7-38,53-54H2,1-6H3
InChIKeyYLMPIISCUFJHHX-UHFFFAOYSA-N
MW1264.01 g/mol
LogP26.54
Rot. Bonds43

About 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 162474139) has the molecular formula C76H102N4O2S5 and a molecular weight of 1264.01 g/mol. Its IUPAC name is 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID162474139
Molecular FormulaC76H102N4O2S5
Molecular Weight1264.01 g/mol
Exact Mass1262.66
IUPAC Name4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCCCCCCC(CCCCCCCC)COc1ccc(-c2nc3c(-c4ccc(C)s4)c4nsnc4c(-c4ccc(-c5cc6sc(C)cc6s5)s4)c3nc2-c2ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc2)cc1
InChIInChI=1S/C76H102N4O2S5/c1-7-11-15-19-23-25-29-33-37-57(35-31-27-21-17-13-9-3)53-81-61-44-40-59(41-45-61)71-72(60-42-46-62(47-43-60)82-54-58(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2)78-74-70(65-50-49-63(85-65)67-52-68-66(86-67)51-56(6)84-68)76-75(79-87-80-76)69(73(74)77-71)64-48-39-55(5)83-64/h39-52,57-58H,7-38,53-54H2,1-6H3
InChIKeyYLMPIISCUFJHHX-UHFFFAOYSA-N
XLogP26.54
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds43
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001264.01
LogP ≤ 526.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline 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-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 162474139) is 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCCCCCCC(CCCCCCCC)COc1ccc(-c2nc3c(-c4ccc(C)s4)c4nsnc4c(-c4ccc(-c5cc6sc(C)cc6s5)s4)c3nc2-c2ccc(OCC(CCCCCCCC)CCCCCCCCCC)cc2)cc1.
What is the InChIKey of 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is YLMPIISCUFJHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H102N4O2S5/c1-7-11-15-19-23-25-29-33-37-57(35-31-27-21-17-13-9-3)53-81-61-44-40-59(41-45-61)71-72(60-42-46-62(47-43-60)82-54-58(36-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2)78-74-70(65-50-49-63(85-65)67-52-68-66(86-67)51-56(6)84-68)76-75(79-87-80-76)69(73(74)77-71)64-48-39-55(5)83-64/h39-52,57-58H,7-38,53-54H2,1-6H3.
What are the key properties of 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 1264.01 g/mol, XLogP of 26.54, 43 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methylthieno[3,2-b]thiophen-5-yl)thiophen-2-yl]-9-(5-methylthiophen-2-yl)-6,7-bis[4-(2-octyldodecoxy)phenyl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 162474139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).