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

C102H146F4N4S8 — CID 134165243

IUPAC4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)Cc1cc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CCCCCC)CCCCCCCC)c(-c5cc(CC(CCCCCC)CCCCCCCC)c(-c6ccc(-c7c(F)c(F)c(-c8ccc(C)s8)c8nsnc78)s6)s5)s4)c4nsnc34)cc2CC(CCCCCC)CCCCCCCC)sc1C
InChIInChI=1S/C102H146F4N4S8/c1-11-19-27-35-39-47-55-73(51-43-31-23-15-5)63-77-67-86(112-72(77)10)101-78(64-74(52-44-32-24-16-6)56-48-40-36-28-20-12-2)68-84(114-101)90-94(105)95(106)91(99-98(90)109-118-110-99)85-69-79(65-75(53-45-33-25-17-7)57-49-41-37-29-21-13-3)102(115-85)87-70-80(66-76(54-46-34-26-18-8)58-50-42-38-30-22-14-4)100(116-87)83-62-61-82(113-83)89-93(104)92(103)88(81-60-59-71(9)111-81)96-97(89)108-117-107-96/h59-62,67-70,73-76H,11-58,63-66H2,1-10H3
InChIKeyHCVPJHMRODEQOA-UHFFFAOYSA-N
MW1760.85 g/mol
LogP38.43
Rot. Bonds63

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

4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 134165243) has the molecular formula C102H146F4N4S8 and a molecular weight of 1760.85 g/mol. Its IUPAC name is 4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)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-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID134165243
Molecular FormulaC102H146F4N4S8
Molecular Weight1760.85 g/mol
Exact Mass1758.92
IUPAC Name4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCC(CCCCCC)Cc1cc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CCCCCC)CCCCCCCC)c(-c5cc(CC(CCCCCC)CCCCCCCC)c(-c6ccc(-c7c(F)c(F)c(-c8ccc(C)s8)c8nsnc78)s6)s5)s4)c4nsnc34)cc2CC(CCCCCC)CCCCCCCC)sc1C
InChIInChI=1S/C102H146F4N4S8/c1-11-19-27-35-39-47-55-73(51-43-31-23-15-5)63-77-67-86(112-72(77)10)101-78(64-74(52-44-32-24-16-6)56-48-40-36-28-20-12-2)68-84(114-101)90-94(105)95(106)91(99-98(90)109-118-110-99)85-69-79(65-75(53-45-33-25-17-7)57-49-41-37-29-21-13-3)102(115-85)87-70-80(66-76(54-46-34-26-18-8)58-50-42-38-30-22-14-4)100(116-87)83-62-61-82(113-83)89-93(104)92(103)88(81-60-59-71(9)111-81)96-97(89)108-117-107-96/h59-62,67-70,73-76H,11-58,63-66H2,1-10H3
InChIKeyHCVPJHMRODEQOA-UHFFFAOYSA-N
XLogP38.43
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds63
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001760.85
LogP ≤ 538.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-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

2,1,3-Benzothiadiazole, 4,7-bis(5-(trimethylstannyl)-2-thienyl)-
CID 58153009
4,7-Bis(5-bromo-4-(2-octyldodecyl)thiophen-2-yl)-5,6-difluorobenzeno(c)(1,2,5)thiadiazole
CID 102139331
5,6-Difluoro-4,7-di(2-thienyl)-2,1,3-benzothiadiazole
CID 66780891
4,7-Bis(5-bromo-4-octylthiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole
CID 68204555
DTS(FBTTh2)2
CID 89808258
5,6-Difluoro-4,7-bis(5-(trimethylstannyl)thiophen-2-yl)benzo[c][1,2,5]thiadiazole
CID 90317169
5-Fluoro-4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102196442
(6-Fluoro-4-(5'-hexyl-(2,2'-bithiophen)-5-yl)benzo[c](1,2,5)thiadiazole)
CID 129855579
4-[5-(2,1,3-Benzothiadiazol-4-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101790026
4,7-Bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]-2,1,3-benzoselenadiazole
CID 101404190
5,6-Difluoro-7-methyl-4-thiophen-2-yl-2,1,3-benzothiadiazole
CID 135043468
7,7'-(3,3'-Dihexyl-[2,2'-bithiophene]-5,5'-diyl)bis(6-fluoro-4-(5-hexylthiophen-2-yl)benzo[c][1,2,5]thiadiazole)
CID 154586035

Frequently Asked Questions

What is the IUPAC name of 4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)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-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 134165243) is 4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)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-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)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-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCC(CCCCCC)Cc1cc(-c2sc(-c3c(F)c(F)c(-c4cc(CC(CCCCCC)CCCCCCCC)c(-c5cc(CC(CCCCCC)CCCCCCCC)c(-c6ccc(-c7c(F)c(F)c(-c8ccc(C)s8)c8nsnc78)s6)s5)s4)c4nsnc34)cc2CC(CCCCCC)CCCCCCCC)sc1C.
What is the InChIKey of 4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is HCVPJHMRODEQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H146F4N4S8/c1-11-19-27-35-39-47-55-73(51-43-31-23-15-5)63-77-67-86(112-72(77)10)101-78(64-74(52-44-32-24-16-6)56-48-40-36-28-20-12-2)68-84(114-101)90-94(105)95(106)91(99-98(90)109-118-110-99)85-69-79(65-75(53-45-33-25-17-7)57-49-41-37-29-21-13-3)102(115-85)87-70-80(66-76(54-46-34-26-18-8)58-50-42-38-30-22-14-4)100(116-87)83-62-61-82(113-83)89-93(104)92(103)88(81-60-59-71(9)111-81)96-97(89)108-117-107-96/h59-62,67-70,73-76H,11-58,63-66H2,1-10H3.
What are the key properties of 4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 1760.85 g/mol, XLogP of 38.43, 63 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexyldecyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 134165243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).