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

C54H87ClN2S3 — CID 140839382

IUPAC5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1csc(-c2cc(Cl)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)cs3)c3nsnc23)c1
InChIInChI=1S/C54H87ClN2S3/c1-5-9-13-17-21-23-27-31-35-44(33-29-25-19-15-11-7-3)37-46-39-50(58-42-46)48-41-49(55)52(54-53(48)56-60-57-54)51-40-47(43-59-51)38-45(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-45H,5-38H2,1-4H3
InChIKeySKBVQYIZHCMGJU-UHFFFAOYSA-N
MW895.96 g/mol
LogP20.68
Rot. Bonds38

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

5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 140839382) has the molecular formula C54H87ClN2S3 and a molecular weight of 895.96 g/mol. Its IUPAC name is 5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID140839382
Molecular FormulaC54H87ClN2S3
Molecular Weight895.96 g/mol
Exact Mass894.57
IUPAC Name5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1csc(-c2cc(Cl)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)cs3)c3nsnc23)c1
InChIInChI=1S/C54H87ClN2S3/c1-5-9-13-17-21-23-27-31-35-44(33-29-25-19-15-11-7-3)37-46-39-50(58-42-46)48-41-49(55)52(54-53(48)56-60-57-54)51-40-47(43-59-51)38-45(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-45H,5-38H2,1-4H3
InChIKeySKBVQYIZHCMGJU-UHFFFAOYSA-N
XLogP20.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.96
LogP ≤ 520.68
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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Related Compounds

5-chloro-7-[4-(2-ethylhexyl)thiophen-2-yl]-4-thiophen-2-yl-2,1,3-benzothiadiazole
CID 137481361
4-[4-(2-decyltetradecyl)thiophen-2-yl]thiadiazolo[5,4-f][1,2,3]benzothiadiazole
CID 129039916
2,7-bis[4-(2-hexyldecyl)thiophen-2-yl]thieno[3,2-g][1]benzothiole-4,5-dione
CID 164761326
2-bromo-4-(2-decyltetradecyl)thiophene
CID 129019382
4,6-bis[4-(2-decyltetradecyl)thiophen-2-yl]thieno[3,4-d]thiadiazole
CID 130318359
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
CID 89485428
5,8-difluoro-1,3-bis[4-(2-hexyldecyl)thiophen-2-yl]benzo[f][2]benzothiole-4,9-dione
CID 132511034
4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 58323952
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
5,7-bis[4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933539
CID 160565050
CID 160565050
5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
CID 153316337

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 140839382) is 5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1csc(-c2cc(Cl)c(-c3cc(CC(CCCCCCCC)CCCCCCCCCC)cs3)c3nsnc23)c1.
What is the InChIKey of 5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is SKBVQYIZHCMGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87ClN2S3/c1-5-9-13-17-21-23-27-31-35-44(33-29-25-19-15-11-7-3)37-46-39-50(58-42-46)48-41-49(55)52(54-53(48)56-60-57-54)51-40-47(43-59-51)38-45(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-45H,5-38H2,1-4H3.
What are the key properties of 5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole?
5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 895.96 g/mol, XLogP of 20.68, 38 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,7-bis[4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 140839382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).