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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole

C77H110F2N4OS6 — CID 134195846

IUPAC5,6-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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4ccc(-c5c(OCCCCCC)c(C)c(-c6ccc(C)s6)c6nsnc56)s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C77H110F2N4OS6/c1-9-14-19-24-28-30-34-38-42-57(41-36-32-26-21-16-11-3)50-59-52-64(86-56(59)8)67-70(78)71(79)68(74-73(67)81-90-82-74)65-53-60(51-58(43-37-33-27-22-17-12-4)44-39-35-31-29-25-20-15-10-2)77(88-65)63-48-47-62(87-63)69-75-72(80-89-83-75)66(61-46-45-54(6)85-61)55(7)76(69)84-49-40-23-18-13-5/h45-48,52-53,57-58H,9-44,49-51H2,1-8H3
InChIKeyKINIQTJOPQVUNG-UHFFFAOYSA-N
MW1338.15 g/mol
LogP28.32
Rot. Bonds47

About 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole

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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 134195846) has the molecular formula C77H110F2N4OS6 and a molecular weight of 1338.15 g/mol. Its IUPAC name is 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID134195846
Molecular FormulaC77H110F2N4OS6
Molecular Weight1338.15 g/mol
Exact Mass1336.70
IUPAC Name5,6-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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4ccc(-c5c(OCCCCCC)c(C)c(-c6ccc(C)s6)c6nsnc56)s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C77H110F2N4OS6/c1-9-14-19-24-28-30-34-38-42-57(41-36-32-26-21-16-11-3)50-59-52-64(86-56(59)8)67-70(78)71(79)68(74-73(67)81-90-82-74)65-53-60(51-58(43-37-33-27-22-17-12-4)44-39-35-31-29-25-20-15-10-2)77(88-65)63-48-47-62(87-63)69-75-72(80-89-83-75)66(61-46-45-54(6)85-61)55(7)76(69)84-49-40-23-18-13-5/h45-48,52-53,57-58H,9-44,49-51H2,1-8H3
InChIKeyKINIQTJOPQVUNG-UHFFFAOYSA-N
XLogP28.32
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds47
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.15
LogP ≤ 528.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 134195846) is 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c4ccc(-c5c(OCCCCCC)c(C)c(-c6ccc(C)s6)c6nsnc56)s4)s3)c3nsnc23)sc1C.
What is the InChIKey of 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is KINIQTJOPQVUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H110F2N4OS6/c1-9-14-19-24-28-30-34-38-42-57(41-36-32-26-21-16-11-3)50-59-52-64(86-56(59)8)67-70(78)71(79)68(74-73(67)81-90-82-74)65-53-60(51-58(43-37-33-27-22-17-12-4)44-39-35-31-29-25-20-15-10-2)77(88-65)63-48-47-62(87-63)69-75-72(80-89-83-75)66(61-46-45-54(6)85-61)55(7)76(69)84-49-40-23-18-13-5/h45-48,52-53,57-58H,9-44,49-51H2,1-8H3.
What are the key properties of 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1338.15 g/mol, XLogP of 28.32, 47 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 134195846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).