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-[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

C101H128F4N6OS10 — CID 134195820

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-[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-[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-[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 134195820) has the molecular formula C101H128F4N6OS10 and a molecular weight of 1838.84 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-[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-[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-[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: 134195820
• Molecular Formula: C101H128F4N6OS10
• Molecular Weight: 1838.84 g/mol
• Exact Mass: 1836.73
• 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-[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(CCCC)CCCCCC)c(C)s8)c8nsnc78)cc6CC(CCCC)CCCCCC)s5)s4)c4nsnc34)cc2CC(CC)CCCC)s1
• InChI: InChI=1S/C101H128F4N6OS10/c1-13-22-29-32-33-34-35-36-37-40-53-112-98-63(11)82(73-48-47-62(10)113-73)92-97(111-120-106-92)87(98)74-49-50-75(115-74)99-70(54-65(20-8)41-25-16-4)59-79(117-99)84-90(104)91(105)85(96-95(84)109-122-110-96)80-60-71(55-66(21-9)42-26-17-5)100(118-80)76-51-52-77(116-76)101-72(57-68(44-28-19-7)46-39-31-24-15-3)61-81(119-101)86-89(103)88(102)83(93-94(86)108-121-107-93)78-58-69(64(12)114-78)56-67(43-27-18-6)45-38-30-23-14-2/h47-52,58-61,65-68H,13-46,53-57H2,1-12H3
• InChIKey: KPEGYJLYIFXWQM-UHFFFAOYSA-N
• XLogP: 37.07
• TPSA: 86.57 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 53
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.84
LogP ≤ 5	37.07
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-[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-[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-[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 134195820) 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-[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-[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-[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-[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-[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(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-[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 KPEGYJLYIFXWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C101H128F4N6OS10/c1-13-22-29-32-33-34-35-36-37-40-53-112-98-63(11)82(73-48-47-62(10)113-73)92-97(111-120-106-92)87(98)74-49-50-75(115-74)99-70(54-65(20-8)41-25-16-4)59-79(117-99)84-90(104)91(105)85(96-95(84)109-122-110-96)80-60-71(55-66(21-9)42-26-17-5)100(118-80)76-51-52-77(116-76)101-72(57-68(44-28-19-7)46-39-31-24-15-3)61-81(119-101)86-89(103)88(102)83(93-94(86)108-121-107-93)78-58-69(64(12)114-78)56-67(43-27-18-6)45-38-30-23-14-2/h47-52,58-61,65-68H,13-46,53-57H2,1-12H3.

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-[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-[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-[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 1838.84 g/mol, XLogP of 37.07, 53 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-[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 134195820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).