4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

C102H168Br2F2N2S5 — CID 132556741

IUPAC4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c5cc(CC(CCCCCCCC)CCCCCCCCCC)c(Br)s5)s4)c4nsnc34)cc2CC(CCCCCCCC)CCCCCCCCCC)sc1Br
InChIInChI=1S/C102H168Br2F2N2S5/c1-9-17-25-33-41-45-53-61-67-81(65-57-49-37-29-21-13-5)73-85-77-89(109-99(85)91-79-87(101(103)111-91)75-83(69-59-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)93-95(105)96(106)94(98-97(93)107-113-108-98)90-78-86(74-82(66-58-50-38-30-22-14-6)68-62-54-46-42-34-26-18-10-2)100(110-90)92-80-88(102(104)112-92)76-84(70-60-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h77-84H,9-76H2,1-8H3
InChIKeyFKXFFAKJAYGOOL-UHFFFAOYSA-N
MW1780.62 g/mol
LogP40.17
Rot. Bonds76

About 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 132556741) has the molecular formula C102H168Br2F2N2S5 and a molecular weight of 1780.62 g/mol. Its IUPAC name is 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID132556741
Molecular FormulaC102H168Br2F2N2S5
Molecular Weight1780.62 g/mol
Exact Mass1777.01
IUPAC Name4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c5cc(CC(CCCCCCCC)CCCCCCCCCC)c(Br)s5)s4)c4nsnc34)cc2CC(CCCCCCCC)CCCCCCCCCC)sc1Br
InChIInChI=1S/C102H168Br2F2N2S5/c1-9-17-25-33-41-45-53-61-67-81(65-57-49-37-29-21-13-5)73-85-77-89(109-99(85)91-79-87(101(103)111-91)75-83(69-59-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)93-95(105)96(106)94(98-97(93)107-113-108-98)90-78-86(74-82(66-58-50-38-30-22-14-6)68-62-54-46-42-34-26-18-10-2)100(110-90)92-80-88(102(104)112-92)76-84(70-60-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h77-84H,9-76H2,1-8H3
InChIKeyFKXFFAKJAYGOOL-UHFFFAOYSA-N
XLogP40.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds76
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001780.62
LogP ≤ 540.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 177422709
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174
4-[5-(5-tert-butylthiophen-2-yl)-4-(2-decyldodecyl)thiophen-2-yl]-7-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 167089214
7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 166957090
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole
CID 129229091
4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexylnonyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexylnonyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134165239
4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole
CID 164890442
5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 121339351
5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 153483749
CID 160565050
CID 160565050
5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134195810

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 132556741) is 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CCCCCCCC)CCCCCCCCCC)c(-c5cc(CC(CCCCCCCC)CCCCCCCCCC)c(Br)s5)s4)c4nsnc34)cc2CC(CCCCCCCC)CCCCCCCCCC)sc1Br.
What is the InChIKey of 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is FKXFFAKJAYGOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H168Br2F2N2S5/c1-9-17-25-33-41-45-53-61-67-81(65-57-49-37-29-21-13-5)73-85-77-89(109-99(85)91-79-87(101(103)111-91)75-83(69-59-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)93-95(105)96(106)94(98-97(93)107-113-108-98)90-78-86(74-82(66-58-50-38-30-22-14-6)68-62-54-46-42-34-26-18-10-2)100(110-90)92-80-88(102(104)112-92)76-84(70-60-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h77-84H,9-76H2,1-8H3.
What are the key properties of 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 1780.62 g/mol, XLogP of 40.17, 76 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 132556741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).