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

C60H86F2N2S5 — CID 121339351

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

5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 121339351) has the molecular formula C60H86F2N2S5 and a molecular weight of 1033.69 g/mol. Its IUPAC name is 5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• PubChem CID: 121339351
• Molecular Formula: C60H86F2N2S5
• Molecular Weight: 1033.69 g/mol
• Exact Mass: 1032.54
• IUPAC Name: 5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCC(CCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCC)CCCCCCCCC)c(-c4ccc(-c5ccc(C)s5)s4)s3)c3nsnc23)sc1C
• InChI: InChI=1S/C60H86F2N2S5/c1-7-11-15-19-21-25-29-32-45(31-27-23-17-13-9-3)39-47-41-52(66-44(47)6)54-56(61)57(62)55(59-58(54)63-69-64-59)53-42-48(60(68-53)51-38-37-50(67-51)49-36-35-43(5)65-49)40-46(33-28-24-18-14-10-4)34-30-26-22-20-16-12-8-2/h35-38,41-42,45-46H,7-34,39-40H2,1-6H3
• InChIKey: WWXLULZCQOHZTG-UHFFFAOYSA-N
• XLogP: 22.82
• TPSA: 25.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.69
LogP ≤ 5	22.82
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-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?

The IUPAC name of 5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 121339351) is 5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

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

The canonical SMILES for 5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCCC(CCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCC)CCCCCCCCC)c(-c4ccc(-c5ccc(C)s5)s4)s3)c3nsnc23)sc1C.

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

The InChIKey is WWXLULZCQOHZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86F2N2S5/c1-7-11-15-19-21-25-29-32-45(31-27-23-17-13-9-3)39-47-41-52(66-44(47)6)54-56(61)57(62)55(59-58(54)63-69-64-59)53-42-48(60(68-53)51-38-37-50(67-51)49-36-35-43(5)65-49)40-46(33-28-24-18-14-10-4)34-30-26-22-20-16-12-8-2/h35-38,41-42,45-46H,7-34,39-40H2,1-6H3.

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

5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1033.69 g/mol, XLogP of 22.82, 36 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 121339351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).