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

C90H134F4N4S6 — CID 134165251

IUPAC4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)c(-c4ccc(-c5c(F)c(F)c(-c6ccc(C)s6)c6nsnc56)s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C90H134F4N4S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-69(56-52-48-44-40-36-32-28-24-20-16-12-8-2)63-71-65-76(100-68(71)6)80-84(93)85(94)81(89-88(80)97-104-98-89)77-66-72(90(102-77)75-62-61-74(101-75)79-83(92)82(91)78(73-60-59-67(5)99-73)86-87(79)96-103-95-86)64-70(57-53-49-45-41-37-33-29-25-21-17-13-9-3)58-54-50-46-42-38-34-30-26-22-18-14-10-4/h59-62,65-66,69-70H,7-58,63-64H2,1-6H3
InChIKeyNOHZMXGDWSTGCM-UHFFFAOYSA-N
MW1540.48 g/mol
LogP34.13
Rot. Bonds61

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

4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 134165251) has the molecular formula C90H134F4N4S6 and a molecular weight of 1540.48 g/mol. Its IUPAC name is 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID134165251
Molecular FormulaC90H134F4N4S6
Molecular Weight1540.48 g/mol
Exact Mass1538.89
IUPAC Name4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)c(-c4ccc(-c5c(F)c(F)c(-c6ccc(C)s6)c6nsnc56)s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C90H134F4N4S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-69(56-52-48-44-40-36-32-28-24-20-16-12-8-2)63-71-65-76(100-68(71)6)80-84(93)85(94)81(89-88(80)97-104-98-89)77-66-72(90(102-77)75-62-61-74(101-75)79-83(92)82(91)78(73-60-59-67(5)99-73)86-87(79)96-103-95-86)64-70(57-53-49-45-41-37-33-29-25-21-17-13-9-3)58-54-50-46-42-38-34-30-26-22-18-14-10-4/h59-62,65-66,69-70H,7-58,63-64H2,1-6H3
InChIKeyNOHZMXGDWSTGCM-UHFFFAOYSA-N
XLogP34.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds61
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001540.48
LogP ≤ 534.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 134165251) is 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC)c(-c4ccc(-c5c(F)c(F)c(-c6ccc(C)s6)c6nsnc56)s4)s3)c3nsnc23)sc1C.
What is the InChIKey of 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is NOHZMXGDWSTGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H134F4N4S6/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-69(56-52-48-44-40-36-32-28-24-20-16-12-8-2)63-71-65-76(100-68(71)6)80-84(93)85(94)81(89-88(80)97-104-98-89)77-66-72(90(102-77)75-62-61-74(101-75)79-83(92)82(91)78(73-60-59-67(5)99-73)86-87(79)96-103-95-86)64-70(57-53-49-45-41-37-33-29-25-21-17-13-9-3)58-54-50-46-42-38-34-30-26-22-18-14-10-4/h59-62,65-66,69-70H,7-58,63-64H2,1-6H3.
What are the key properties of 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1540.48 g/mol, XLogP of 34.13, 61 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-tetradecylhexadecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-tetradecylhexadecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 134165251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).