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

C70H102Br2F4N4S4 — CID 177422709

IUPAC4-[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
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(/C=C/c3c(F)c(F)c(-c4cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(Br)s4)c4nsnc34)c3nsnc23)sc1Br
InChIInChI=1S/C70H102Br2F4N4S4/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)47-53-49-57(81-69(53)71)59-63(75)61(73)55(65-67(59)79-83-77-65)45-46-56-62(74)64(76)60(68-66(56)78-84-80-68)58-50-54(70(72)82-58)48-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-46,49-52H,5-44,47-48H2,1-4H3/b46-45+
InChIKeyLGVSFFBYTXXJDC-XVIFHXHVSA-N
MW1363.68 g/mol
LogP27.41
Rot. Bonds48

About 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

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 (PubChem CID 177422709) has the molecular formula C70H102Br2F4N4S4 and a molecular weight of 1363.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID177422709
Molecular FormulaC70H102Br2F4N4S4
Molecular Weight1363.68 g/mol
Exact Mass1360.53
IUPAC Name4-[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
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(/C=C/c3c(F)c(F)c(-c4cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(Br)s4)c4nsnc34)c3nsnc23)sc1Br
InChIInChI=1S/C70H102Br2F4N4S4/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)47-53-49-57(81-69(53)71)59-63(75)61(73)55(65-67(59)79-83-77-65)45-46-56-62(74)64(76)60(68-66(56)78-84-80-68)58-50-54(70(72)82-58)48-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-46,49-52H,5-44,47-48H2,1-4H3/b46-45+
InChIKeyLGVSFFBYTXXJDC-XVIFHXHVSA-N
XLogP27.41
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001363.68
LogP ≤ 527.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole
CID 129229091
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
CID 160565050
CID 160565050
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
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
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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCC(CCCCCCCCCC)Cc1cc(-c2c(F)c(F)c(/C=C/c3c(F)c(F)c(-c4cc(CC(CCCCCCCCCC)CCCCCCCCCCCC)c(Br)s4)c4nsnc34)c3nsnc23)sc1Br.
What is the InChIKey of 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?
The InChIKey is LGVSFFBYTXXJDC-XVIFHXHVSA-N. The full InChI is InChI=1S/C70H102Br2F4N4S4/c1-5-9-13-17-21-25-27-31-35-39-43-51(41-37-33-29-23-19-15-11-7-3)47-53-49-57(81-69(53)71)59-63(75)61(73)55(65-67(59)79-83-77-65)45-46-56-62(74)64(76)60(68-66(56)78-84-80-68)58-50-54(70(72)82-58)48-52(42-38-34-30-24-20-16-12-8-4)44-40-36-32-28-26-22-18-14-10-6-2/h45-46,49-52H,5-44,47-48H2,1-4H3/b46-45+.
What are the key properties of 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?
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 has a molecular weight of 1363.68 g/mol, XLogP of 27.41, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177422709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).