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

C104H134F4N6OS10 — CID 134195822

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

4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 134195822) has the molecular formula C104H134F4N6OS10 and a molecular weight of 1880.92 g/mol. Its IUPAC name is 4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
• PubChem CID: 134195822
• Molecular Formula: C104H134F4N6OS10
• Molecular Weight: 1880.92 g/mol
• Exact Mass: 1878.78
• IUPAC Name: 4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCC(C)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4ccc(-c5c(OCCCCCC)c(C)c(-c6ccc(C)s6)c6nsnc56)s4)s3)c3nsnc23)sc1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CC)CCCC)c(C)s4)c4nsnc34)cc2CC(CC)CCCC)s1
• InChI: InChI=1S/C104H134F4N6OS10/c1-13-21-27-31-34-36-38-41-45-65(9)57-73-62-82(120-102(73)79-54-55-80(119-79)103-74(59-70(20-8)47-26-18-6)63-83(121-103)88-92(106)91(105)86(96-97(88)111-124-110-96)81-61-72(68(12)117-81)58-69(19-7)46-25-17-5)87-93(107)94(108)89(99-98(87)112-125-113-99)84-64-75(60-71(48-42-39-33-29-23-15-3)49-43-40-37-35-32-28-22-14-2)104(122-84)78-53-52-77(118-78)90-100-95(109-123-114-100)85(76-51-50-66(10)116-76)67(11)101(90)115-56-44-30-24-16-4/h50-55,61-65,69-71H,13-49,56-60H2,1-12H3
• InChIKey: VDBVXQBLDYWRBG-UHFFFAOYSA-N
• XLogP: 38.24
• TPSA: 86.57 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 56
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1880.92
LogP ≤ 5	38.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 134195822) is 4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCCCC(C)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4ccc(-c5c(OCCCCCC)c(C)c(-c6ccc(C)s6)c6nsnc56)s4)s3)c3nsnc23)sc1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CC)CCCC)c(C)s4)c4nsnc34)cc2CC(CC)CCCC)s1.

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

The InChIKey is VDBVXQBLDYWRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H134F4N6OS10/c1-13-21-27-31-34-36-38-41-45-65(9)57-73-62-82(120-102(73)79-54-55-80(119-79)103-74(59-70(20-8)47-26-18-6)63-83(121-103)88-92(106)91(105)86(96-97(88)111-124-110-96)81-61-72(68(12)117-81)58-69(19-7)46-25-17-5)87-93(107)94(108)89(99-98(87)112-125-113-99)84-64-75(60-71(48-42-39-33-29-23-15-3)49-43-40-37-35-32-28-22-14-2)104(122-84)78-53-52-77(118-78)90-100-95(109-123-114-100)85(76-51-50-66(10)116-76)67(11)101(90)115-56-44-30-24-16-4/h50-55,61-65,69-71H,13-49,56-60H2,1-12H3.

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

4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 1880.92 g/mol, XLogP of 38.24, 56 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 134195822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).