4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

C26H32N2S3 — CID 23657485

IUPAC4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)cs3)c3nsnc23)c1
InChIInChI=1S/C26H32N2S3/c1-3-5-7-9-11-19-15-23(29-17-19)21-13-14-22(26-25(21)27-31-28-26)24-16-20(18-30-24)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyXGYRDJVAFZVRTE-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.39
Rot. Bonds12

About 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 23657485) has the molecular formula C26H32N2S3 and a molecular weight of 468.76 g/mol. Its IUPAC name is 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID23657485
Molecular FormulaC26H32N2S3
Molecular Weight468.76 g/mol
Exact Mass468.17
IUPAC Name4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)cs3)c3nsnc23)c1
InChIInChI=1S/C26H32N2S3/c1-3-5-7-9-11-19-15-23(29-17-19)21-13-14-22(26-25(21)27-31-28-26)24-16-20(18-30-24)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3
InChIKeyXGYRDJVAFZVRTE-UHFFFAOYSA-N
XLogP9.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,7-bis(4-hexylthiophen-2-yl)-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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 23657485) is 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)cs3)c3nsnc23)c1.
What is the InChIKey of 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is XGYRDJVAFZVRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2S3/c1-3-5-7-9-11-19-15-23(29-17-19)21-13-14-22(26-25(21)27-31-28-26)24-16-20(18-30-24)12-10-8-6-4-2/h13-18H,3-12H2,1-2H3.
What are the key properties of 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 468.76 g/mol, XLogP of 9.39, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 23657485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).