5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole

C26H31ClN2S3 — CID 118900449

IUPAC5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2c(Cl)cc(CCCCCC)c3snnc23)sc1-c1cccs1
InChIInChI=1S/C26H31ClN2S3/c1-3-5-7-9-12-18-16-20(27)23(24-26(18)32-29-28-24)22-17-19(13-10-8-6-4-2)25(31-22)21-14-11-15-30-21/h11,14-17H,3-10,12-13H2,1-2H3
InChIKeyUAXJGYYGSOTXGG-UHFFFAOYSA-N
MW503.20 g/mol
LogP10.05
Rot. Bonds12

About 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole

5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole (PubChem CID 118900449) has the molecular formula C26H31ClN2S3 and a molecular weight of 503.20 g/mol. Its IUPAC name is 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole
PubChem CID118900449
Molecular FormulaC26H31ClN2S3
Molecular Weight503.20 g/mol
Exact Mass502.13
IUPAC Name5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole
SMILESCCCCCCc1cc(-c2c(Cl)cc(CCCCCC)c3snnc23)sc1-c1cccs1
InChIInChI=1S/C26H31ClN2S3/c1-3-5-7-9-12-18-16-20(27)23(24-26(18)32-29-28-24)22-17-19(13-10-8-6-4-2)25(31-22)21-14-11-15-30-21/h11,14-17H,3-10,12-13H2,1-2H3
InChIKeyUAXJGYYGSOTXGG-UHFFFAOYSA-N
XLogP10.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.20
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole with MolForge

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Related Compounds

3-decyl-5-(4-decyl-5-thiophen-2-ylthiophen-2-yl)-2-thiophen-2-ylthiophene
CID 15363325
3-hexyl-5-phenyl-2-thiophen-2-ylthiophene
CID 132551010
[5-[3-butyl-5-[4-butyl-5-[5-(4-butyl-5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-trimethylsilane
CID 10700156
4-nonyl-2-(4-nonyl-5-thiophen-2-yl-1,3-thiazol-2-yl)-5-thiophen-2-yl-1,3-thiazole
CID 101449342
3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
8-chloro-3-pentyl-2-thiophen-2-ylquinoline
CID 102126572
4,6-dithiophen-2-ylthieno[3,4-d]thiadiazole
CID 130318353
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
5-[4-dodecyl-5-(5-methylthiophen-2-yl)thiophen-2-yl]-8-[4-dodecyl-5-[5-(2,3,5,6-tetrafluoro-4-methylphenyl)thiophen-2-yl]thiophen-2-yl]-2,3-dithiophen-2-ylquinoxaline
CID 59718119
1-(3-hexylthiophen-2-yl)-3-thiophen-2-yl-2-benzothiophene
CID 10667631
5-decyl-4,7-dithiophen-2-yl-2H-benzotriazole
CID 141326077
4-[4-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]-3,5-dimethyl-1H-pyrazole
CID 102341471

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole?
The IUPAC name of 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole (CID 118900449) is 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole?
The canonical SMILES for 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole is CCCCCCc1cc(-c2c(Cl)cc(CCCCCC)c3snnc23)sc1-c1cccs1.
What is the InChIKey of 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole?
The InChIKey is UAXJGYYGSOTXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2S3/c1-3-5-7-9-12-18-16-20(27)23(24-26(18)32-29-28-24)22-17-19(13-10-8-6-4-2)25(31-22)21-14-11-15-30-21/h11,14-17H,3-10,12-13H2,1-2H3.
What are the key properties of 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole?
5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole has a molecular weight of 503.20 g/mol, XLogP of 10.05, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole is sourced from PubChem (CID 118900449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).