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

C97H120F4N6OS10 — CID 134195829

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

4-[5-[5-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 134195829) has the molecular formula C97H120F4N6OS10 and a molecular weight of 1782.73 g/mol. Its IUPAC name is 4-[5-[5-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-[5-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
• PubChem CID: 134195829
• Molecular Formula: C97H120F4N6OS10
• Molecular Weight: 1782.73 g/mol
• Exact Mass: 1780.67
• IUPAC Name: 4-[5-[5-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCOc1c(C)c(-c2ccc(C)s2)c2nsnc2c1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CC)CCCC)c(-c5ccc(-c6sc(-c7c(F)c(F)c(-c8cc(CC(CCCC)CCCCCC)c(C)s8)c8nsnc78)cc6CC(CCCC)CCCCCC)s5)s4)c4nsnc34)cc2CC(CC)CCCC)s1
• InChI: InChI=1S/C97H120F4N6OS10/c1-13-22-29-32-33-36-49-108-94-59(11)78(69-44-43-58(10)109-69)88-93(107-116-102-88)83(94)70-45-46-71(111-70)95-66(50-61(20-8)37-25-16-4)55-75(113-95)80-86(100)87(101)81(92-91(80)105-118-106-92)76-56-67(51-62(21-9)38-26-17-5)96(114-76)72-47-48-73(112-72)97-68(53-64(40-28-19-7)42-35-31-24-15-3)57-77(115-97)82-85(99)84(98)79(89-90(82)104-117-103-89)74-54-65(60(12)110-74)52-63(39-27-18-6)41-34-30-23-14-2/h43-48,54-57,61-64H,13-42,49-53H2,1-12H3
• InChIKey: NEMIDSRTEXGLJF-UHFFFAOYSA-N
• XLogP: 35.51
• TPSA: 86.57 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 49
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.73
LogP ≤ 5	35.51
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-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-[5-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 134195829) is 4-[5-[5-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4-[5-[5-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCOc1c(C)c(-c2ccc(C)s2)c2nsnc2c1-c1ccc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CC)CCCC)c(-c5ccc(-c6sc(-c7c(F)c(F)c(-c8cc(CC(CCCC)CCCCCC)c(C)s8)c8nsnc78)cc6CC(CCCC)CCCCCC)s5)s4)c4nsnc34)cc2CC(CC)CCCC)s1.

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

The InChIKey is NEMIDSRTEXGLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H120F4N6OS10/c1-13-22-29-32-33-36-49-108-94-59(11)78(69-44-43-58(10)109-69)88-93(107-116-102-88)83(94)70-45-46-71(111-70)95-66(50-61(20-8)37-25-16-4)55-75(113-95)80-86(100)87(101)81(92-91(80)105-118-106-92)76-56-67(51-62(21-9)38-26-17-5)96(114-76)72-47-48-73(112-72)97-68(53-64(40-28-19-7)42-35-31-24-15-3)57-77(115-97)82-85(99)84(98)79(89-90(82)104-117-103-89)74-54-65(60(12)110-74)52-63(39-27-18-6)41-34-30-23-14-2/h43-48,54-57,61-64H,13-42,49-53H2,1-12H3.

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

4-[5-[5-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 1782.73 g/mol, XLogP of 35.51, 49 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[5-[3-(2-butyloctyl)-5-[7-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-[5-[6-methyl-7-(5-methylthiophen-2-yl)-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 134195829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).