5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C64H93F3N2S5 — CID 153483749

About 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole

5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 153483749) has the molecular formula C64H93F3N2S5 and a molecular weight of 1107.79 g/mol. Its IUPAC name is 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 153483749
• Molecular Formula: C64H93F3N2S5
• Molecular Weight: 1107.79 g/mol
• Exact Mass: 1106.59
• IUPAC Name: 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4cc(F)c(-c5ccc(C)s5)s4)s3)c3nsnc23)sc1C
• InChI: InChI=1S/C64H93F3N2S5/c1-7-11-15-19-23-25-29-33-36-48(35-31-27-21-17-13-9-3)41-50-43-54(71-47(50)6)57-59(66)60(67)58(62-61(57)68-74-69-62)55-44-51(63(72-55)56-45-52(65)64(73-56)53-40-39-46(5)70-53)42-49(37-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h39-40,43-45,48-49H,7-38,41-42H2,1-6H3
• InChIKey: JOZOSVWMJIPLID-UHFFFAOYSA-N
• XLogP: 24.52
• TPSA: 25.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1107.79
LogP ≤ 5	24.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 153483749) is 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

What is the SMILES notation for 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The canonical SMILES for 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4cc(F)c(-c5ccc(C)s5)s4)s3)c3nsnc23)sc1C.

What is the InChIKey of 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?

The InChIKey is JOZOSVWMJIPLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H93F3N2S5/c1-7-11-15-19-23-25-29-33-36-48(35-31-27-21-17-13-9-3)41-50-43-54(71-47(50)6)57-59(66)60(67)58(62-61(57)68-74-69-62)55-44-51(63(72-55)56-45-52(65)64(73-56)53-40-39-46(5)70-53)42-49(37-32-28-22-18-14-10-4)38-34-30-26-24-20-16-12-8-2/h39-40,43-45,48-49H,7-38,41-42H2,1-6H3.

What are the key properties of 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?

5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1107.79 g/mol, XLogP of 24.52, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 153483749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).