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

C54H72Br2F2N2S5 — CID 88879922

IUPAC4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCc1cc(-c2sc(-c3c(F)c(F)c(-c4cc(CCCCCCCC)c(-c5cc(CCCCCCCC)c(Br)s5)s4)c4nsnc34)cc2CCCCCCCC)sc1Br
InChIInChI=1S/C54H72Br2F2N2S5/c1-5-9-13-17-21-25-29-37-33-41(61-51(37)43-35-39(53(55)63-43)31-27-23-19-15-11-7-3)45-47(57)48(58)46(50-49(45)59-65-60-50)42-34-38(30-26-22-18-14-10-6-2)52(62-42)44-36-40(54(56)64-44)32-28-24-20-16-12-8-4/h33-36H,5-32H2,1-4H3
InChIKeyVHYYYAGHCWAJQF-UHFFFAOYSA-N
MW1107.32 g/mol
LogP22.02
Rot. Bonds32

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

4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 88879922) has the molecular formula C54H72Br2F2N2S5 and a molecular weight of 1107.32 g/mol. Its IUPAC name is 4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID88879922
Molecular FormulaC54H72Br2F2N2S5
Molecular Weight1107.32 g/mol
Exact Mass1104.26
IUPAC Name4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCc1cc(-c2sc(-c3c(F)c(F)c(-c4cc(CCCCCCCC)c(-c5cc(CCCCCCCC)c(Br)s5)s4)c4nsnc34)cc2CCCCCCCC)sc1Br
InChIInChI=1S/C54H72Br2F2N2S5/c1-5-9-13-17-21-25-29-37-33-41(61-51(37)43-35-39(53(55)63-43)31-27-23-19-15-11-7-3)45-47(57)48(58)46(50-49(45)59-65-60-50)42-34-38(30-26-22-18-14-10-6-2)52(62-42)44-36-40(54(56)64-44)32-28-24-20-16-12-8-4/h33-36H,5-32H2,1-4H3
InChIKeyVHYYYAGHCWAJQF-UHFFFAOYSA-N
XLogP22.02
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001107.32
LogP ≤ 522.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[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
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 141270386
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
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-[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-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine
CID 89349036
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 88879922) is 4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCc1cc(-c2sc(-c3c(F)c(F)c(-c4cc(CCCCCCCC)c(-c5cc(CCCCCCCC)c(Br)s5)s4)c4nsnc34)cc2CCCCCCCC)sc1Br.
What is the InChIKey of 4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is VHYYYAGHCWAJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72Br2F2N2S5/c1-5-9-13-17-21-25-29-37-33-41(61-51(37)43-35-39(53(55)63-43)31-27-23-19-15-11-7-3)45-47(57)48(58)46(50-49(45)59-65-60-50)42-34-38(30-26-22-18-14-10-6-2)52(62-42)44-36-40(54(56)64-44)32-28-24-20-16-12-8-4/h33-36H,5-32H2,1-4H3.
What are the key properties of 4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 1107.32 g/mol, XLogP of 22.02, 32 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-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 88879922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).