5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

C58H70F2N4O2S5 — CID 161266612

About 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole

5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 161266612) has the molecular formula C58H70F2N4O2S5 and a molecular weight of 1053.55 g/mol. Its IUPAC name is 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
• PubChem CID: 161266612
• Molecular Formula: C58H70F2N4O2S5
• Molecular Weight: 1053.55 g/mol
• Exact Mass: 1052.41
• IUPAC Name: 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCOc1c(C)c(-c2ccc(-c3cc(F)c(-c4ccc(-c5c(OCCCCCCCCCCCC)c(C)c(-c6ccc(C)s6)c6nsnc56)s4)cc3F)s2)c2nsnc2c1C
• InChI: InChI=1S/C58H70F2N4O2S5/c1-7-9-11-13-15-17-19-21-23-25-33-65-57-38(4)50(54-53(40(57)6)61-70-62-54)48-31-29-45(68-48)41-35-44(60)42(36-43(41)59)46-30-32-49(69-46)52-56-55(63-71-64-56)51(47-28-27-37(3)67-47)39(5)58(52)66-34-26-24-22-20-18-16-14-12-10-8-2/h27-32,35-36H,7-26,33-34H2,1-6H3
• InChIKey: KDCFUUSNZHDUFO-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 70.02 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.55
LogP ≤ 5	20.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 161266612) is 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The canonical SMILES for 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1c(C)c(-c2ccc(-c3cc(F)c(-c4ccc(-c5c(OCCCCCCCCCCCC)c(C)c(-c6ccc(C)s6)c6nsnc56)s4)cc3F)s2)c2nsnc2c1C.

What is the InChIKey of 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

The InChIKey is KDCFUUSNZHDUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70F2N4O2S5/c1-7-9-11-13-15-17-19-21-23-25-33-65-57-38(4)50(54-53(40(57)6)61-70-62-54)48-31-29-45(68-48)41-35-44(60)42(36-43(41)59)46-30-32-49(69-46)52-56-55(63-71-64-56)51(47-28-27-37(3)67-47)39(5)58(52)66-34-26-24-22-20-18-16-14-12-10-8-2/h27-32,35-36H,7-26,33-34H2,1-6H3.

What are the key properties of 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?

5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1053.55 g/mol, XLogP of 20.33, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 161266612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).