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

C54H84Br2F2N2S3 — CID 102139331

IUPAC4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(Br)s3)c3nsnc23)sc1Br
InChIInChI=1S/C54H84Br2F2N2S3/c1-5-9-13-17-21-23-27-31-35-41(33-29-25-19-15-11-7-3)37-43-39-45(61-53(43)55)47-49(57)50(58)48(52-51(47)59-63-60-52)46-40-44(54(56)62-46)38-42(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-42H,5-38H2,1-4H3
InChIKeyJQZMVPSWTHIPKG-UHFFFAOYSA-N
MW1055.28 g/mol
LogP21.83
Rot. Bonds38

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

4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (PubChem CID 102139331) has the molecular formula C54H84Br2F2N2S3 and a molecular weight of 1055.28 g/mol. Its IUPAC name is 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
PubChem CID102139331
Molecular FormulaC54H84Br2F2N2S3
Molecular Weight1055.28 g/mol
Exact Mass1052.41
IUPAC Name4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(Br)s3)c3nsnc23)sc1Br
InChIInChI=1S/C54H84Br2F2N2S3/c1-5-9-13-17-21-23-27-31-35-41(33-29-25-19-15-11-7-3)37-43-39-45(61-53(43)55)47-49(57)50(58)48(52-51(47)59-63-60-52)46-40-44(54(56)62-46)38-42(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-42H,5-38H2,1-4H3
InChIKeyJQZMVPSWTHIPKG-UHFFFAOYSA-N
XLogP21.83
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.28
LogP ≤ 521.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole (CID 102139331) is 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1cc(-c2c(F)c(F)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)c(Br)s3)c3nsnc23)sc1Br.
What is the InChIKey of 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
The InChIKey is JQZMVPSWTHIPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84Br2F2N2S3/c1-5-9-13-17-21-23-27-31-35-41(33-29-25-19-15-11-7-3)37-43-39-45(61-53(43)55)47-49(57)50(58)48(52-51(47)59-63-60-52)46-40-44(54(56)62-46)38-42(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-42H,5-38H2,1-4H3.
What are the key properties of 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole?
4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole has a molecular weight of 1055.28 g/mol, XLogP of 21.83, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole is sourced from PubChem (CID 102139331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).