5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole

C30H45BrN2S — CID 176654523

IUPAC5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1c(Br)c2ccccc2c2nsnc12
InChIInChI=1S/C30H45BrN2S/c1-3-5-7-9-11-12-14-16-20-24(19-15-13-10-8-6-4-2)23-27-28(31)25-21-17-18-22-26(25)29-30(27)33-34-32-29/h17-18,21-22,24H,3-16,19-20,23H2,1-2H3
InChIKeyGPLXEUYLWHDGMR-UHFFFAOYSA-N
MW545.68 g/mol
LogP11.05
Rot. Bonds18

About 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole

5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole (PubChem CID 176654523) has the molecular formula C30H45BrN2S and a molecular weight of 545.68 g/mol. Its IUPAC name is 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole.

Molecular Properties

Compound Name5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole
PubChem CID176654523
Molecular FormulaC30H45BrN2S
Molecular Weight545.68 g/mol
Exact Mass544.25
IUPAC Name5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1c(Br)c2ccccc2c2nsnc12
InChIInChI=1S/C30H45BrN2S/c1-3-5-7-9-11-12-14-16-20-24(19-15-13-10-8-6-4-2)23-27-28(31)25-21-17-18-22-26(25)29-30(27)33-34-32-29/h17-18,21-22,24H,3-16,19-20,23H2,1-2H3
InChIKeyGPLXEUYLWHDGMR-UHFFFAOYSA-N
XLogP11.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline
CID 102490561
9-bromo-10-hexylanthracene
CID 141284839
5,10-bis[5-methyl-3-(2-octyldodecyl)thiophen-2-yl]-[2,1,3]benzothiadiazolo[5,4-e][2,1,3]benzothiadiazole
CID 153316337
4,7-bis[4-[4-(2-ethylhexyl)naphthalen-1-yl]phenyl]-2,1,3-benzothiadiazole
CID 139386504
9-(2-decyltetradecyl)carbazole
CID 86094421
4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
CID 90241838
2-benzyltetradecylbenzene
CID 22920205
1,2-bis(2-octyldecyl)anthracene
CID 174690477
2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione
CID 121309434
2-bromo-3-(2-octyldodecyl)thiophene
CID 67031724
2-bromo-4-(2-decyltetradecyl)thiophene
CID 129019382

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole?
The IUPAC name of 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole (CID 176654523) is 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole.
What is the SMILES notation for 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole?
The canonical SMILES for 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1c(Br)c2ccccc2c2nsnc12.
What is the InChIKey of 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole?
The InChIKey is GPLXEUYLWHDGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45BrN2S/c1-3-5-7-9-11-12-14-16-20-24(19-15-13-10-8-6-4-2)23-27-28(31)25-21-17-18-22-26(25)29-30(27)33-34-32-29/h17-18,21-22,24H,3-16,19-20,23H2,1-2H3.
What are the key properties of 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole?
5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole has a molecular weight of 545.68 g/mol, XLogP of 11.05, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole is sourced from PubChem (CID 176654523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).