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

C100H142F4N4S8 — CID 134165239

IUPAC4-[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
SMILESCCCCCCCCC(CCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCC)CCCCCCCC)c(-c4cc(CC(CCCCCC)CCCCCCC)c(-c5ccc(-c6c(F)c(F)c(-c7ccc(C)s7)c7nsnc67)s5)s4)s3)c3nsnc23)sc1-c1cc(CC(CCCCCC)CCCCCCC)c(C)s1
InChIInChI=1S/C100H142F4N4S8/c1-11-19-27-35-39-47-55-72(50-42-32-24-16-6)62-76-66-82(112-99(76)84-65-75(70(10)110-84)61-71(49-41-31-23-15-5)53-45-37-29-21-13-3)88-92(103)93(104)89(97-96(88)107-116-108-97)83-67-77(63-73(51-43-33-25-17-7)56-48-40-36-28-20-12-2)100(113-83)85-68-78(64-74(52-44-34-26-18-8)54-46-38-30-22-14-4)98(114-85)81-60-59-80(111-81)87-91(102)90(101)86(79-58-57-69(9)109-79)94-95(87)106-115-105-94/h57-60,65-68,71-74H,11-56,61-64H2,1-10H3
InChIKeyLDXSMKDWEMRPCB-UHFFFAOYSA-N
MW1732.79 g/mol
LogP37.65
Rot. Bonds61

About 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

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 (PubChem CID 134165239) has the molecular formula C100H142F4N4S8 and a molecular weight of 1732.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID134165239
Molecular FormulaC100H142F4N4S8
Molecular Weight1732.79 g/mol
Exact Mass1730.89
IUPAC Name4-[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
SMILESCCCCCCCCC(CCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCC)CCCCCCCC)c(-c4cc(CC(CCCCCC)CCCCCCC)c(-c5ccc(-c6c(F)c(F)c(-c7ccc(C)s7)c7nsnc67)s5)s4)s3)c3nsnc23)sc1-c1cc(CC(CCCCCC)CCCCCCC)c(C)s1
InChIInChI=1S/C100H142F4N4S8/c1-11-19-27-35-39-47-55-72(50-42-32-24-16-6)62-76-66-82(112-99(76)84-65-75(70(10)110-84)61-71(49-41-31-23-15-5)53-45-37-29-21-13-3)88-92(103)93(104)89(97-96(88)107-116-108-97)83-67-77(63-73(51-43-33-25-17-7)56-48-40-36-28-20-12-2)100(113-83)85-68-78(64-74(52-44-34-26-18-8)54-46-38-30-22-14-4)98(114-85)81-60-59-80(111-81)87-91(102)90(101)86(79-58-57-69(9)109-79)94-95(87)106-115-105-94/h57-60,65-68,71-74H,11-56,61-64H2,1-10H3
InChIKeyLDXSMKDWEMRPCB-UHFFFAOYSA-N
XLogP37.65
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds61
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.79
LogP ≤ 537.65
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-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 with MolForge

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Related Compounds

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
4-[5-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195839
4-[5-[5-[5-[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]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195822
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-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 132556741
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
4-[5-[6-[5-[7-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-3-dodecylthiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 170253529
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-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
3-[4-(2-decyltetradecyl)-5-[5-[2,5-difluoro-4-(5-methylthiophen-2-yl)phenyl]thiophen-2-yl]thiophen-2-yl]-7-[4-(2-decyltetradecyl)-5-methylthiophen-2-yl]-1,5-dioctyl-1,5-naphthyridine-2,6-dione
CID 154607816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(CCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCC)CCCCCCCC)c(-c4cc(CC(CCCCCC)CCCCCCC)c(-c5ccc(-c6c(F)c(F)c(-c7ccc(C)s7)c7nsnc67)s5)s4)s3)c3nsnc23)sc1-c1cc(CC(CCCCCC)CCCCCCC)c(C)s1.
What is the InChIKey of 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?
The InChIKey is LDXSMKDWEMRPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H142F4N4S8/c1-11-19-27-35-39-47-55-72(50-42-32-24-16-6)62-76-66-82(112-99(76)84-65-75(70(10)110-84)61-71(49-41-31-23-15-5)53-45-37-29-21-13-3)88-92(103)93(104)89(97-96(88)107-116-108-97)83-67-77(63-73(51-43-33-25-17-7)56-48-40-36-28-20-12-2)100(113-83)85-68-78(64-74(52-44-34-26-18-8)54-46-38-30-22-14-4)98(114-85)81-60-59-80(111-81)87-91(102)90(101)86(79-58-57-69(9)109-79)94-95(87)106-115-105-94/h57-60,65-68,71-74H,11-56,61-64H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1732.79 g/mol, XLogP of 37.65, 61 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-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 is sourced from PubChem (CID 134165239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).