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

C117H160F4N6OS10 — CID 134195834

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

4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 134195834) has the molecular formula C117H160F4N6OS10 and a molecular weight of 2063.27 g/mol. Its IUPAC name is 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
• PubChem CID: 134195834
• Molecular Formula: C117H160F4N6OS10
• Molecular Weight: 2063.27 g/mol
• Exact Mass: 2060.98
• IUPAC Name: 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
• SMILES: CCCCCCCCCCCCOc1c(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(CCCCCCCC)CCCCCCCCCC)c(C)s8)c8nsnc78)cc6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)c4nsnc34)cc2CC(CC)CCCC)s1
• InChI: InChI=1S/C117H160F4N6OS10/c1-13-22-29-34-39-42-43-46-51-56-69-128-114-79(11)98(89-64-63-78(10)129-89)108-113(127-136-122-108)103(114)90-65-66-91(131-90)115-86(70-81(20-8)57-27-18-6)75-95(133-115)100-106(120)107(121)101(112-111(100)125-138-126-112)96-76-87(71-82(21-9)58-28-19-7)116(134-96)92-67-68-93(132-92)117-88(73-84(61-53-48-38-33-26-17-5)62-55-50-45-41-36-31-24-15-3)77-97(135-117)102-105(119)104(118)99(109-110(102)124-137-123-109)94-74-85(80(12)130-94)72-83(59-52-47-37-32-25-16-4)60-54-49-44-40-35-30-23-14-2/h63-68,74-77,81-84H,13-62,69-73H2,1-12H3
• InChIKey: BCFFAZMORQGZTB-UHFFFAOYSA-N
• XLogP: 43.31
• TPSA: 86.57 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 69
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2063.27
LogP ≤ 5	43.31
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-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 134195834) is 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

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

The canonical SMILES for 4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCCCCCOc1c(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(CCCCCCCC)CCCCCCCCCC)c(C)s8)c8nsnc78)cc6CC(CCCCCCCC)CCCCCCCCCC)s5)s4)c4nsnc34)cc2CC(CC)CCCC)s1.

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

The InChIKey is BCFFAZMORQGZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H160F4N6OS10/c1-13-22-29-34-39-42-43-46-51-56-69-128-114-79(11)98(89-64-63-78(10)129-89)108-113(127-136-122-108)103(114)90-65-66-91(131-90)115-86(70-81(20-8)57-27-18-6)75-95(133-115)100-106(120)107(121)101(112-111(100)125-138-126-112)96-76-87(71-82(21-9)58-28-19-7)116(134-96)92-67-68-93(132-92)117-88(73-84(61-53-48-38-33-26-17-5)62-55-50-45-41-36-31-24-15-3)77-97(135-117)102-105(119)104(118)99(109-110(102)124-137-123-109)94-74-85(80(12)130-94)72-83(59-52-47-37-32-25-16-4)60-54-49-44-40-35-30-23-14-2/h63-68,74-77,81-84H,13-62,69-73H2,1-12H3.

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

4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 2063.27 g/mol, XLogP of 43.31, 69 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-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 134195834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).