4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

C27H34N2S3 — CID 118438492

IUPAC4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(C)s3)c3nsnc23)c1
InChIInChI=1S/C27H34N2S3/c1-4-6-8-10-12-20-16-24(30-18-20)22-14-15-23(27-26(22)28-32-29-27)25-17-21(19(3)31-25)13-11-9-7-5-2/h14-18H,4-13H2,1-3H3
InChIKeyQDFGDHIMTDMLRH-UHFFFAOYSA-N
MW482.78 g/mol
LogP9.70
Rot. Bonds12

About 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 118438492) has the molecular formula C27H34N2S3 and a molecular weight of 482.78 g/mol. Its IUPAC name is 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID118438492
Molecular FormulaC27H34N2S3
Molecular Weight482.78 g/mol
Exact Mass482.19
IUPAC Name4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(C)s3)c3nsnc23)c1
InChIInChI=1S/C27H34N2S3/c1-4-6-8-10-12-20-16-24(30-18-20)22-14-15-23(27-26(22)28-32-29-27)25-17-21(19(3)31-25)13-11-9-7-5-2/h14-18H,4-13H2,1-3H3
InChIKeyQDFGDHIMTDMLRH-UHFFFAOYSA-N
XLogP9.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.78
LogP ≤ 59.70
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

4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102292409
4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 58323952
2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine
CID 102433734
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene
CID 122372904
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
CID 89485428
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline
CID 102190158

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 118438492) is 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCc1csc(-c2ccc(-c3cc(CCCCCC)c(C)s3)c3nsnc23)c1.
What is the InChIKey of 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is QDFGDHIMTDMLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2S3/c1-4-6-8-10-12-20-16-24(30-18-20)22-14-15-23(27-26(22)28-32-29-27)25-17-21(19(3)31-25)13-11-9-7-5-2/h14-18H,4-13H2,1-3H3.
What are the key properties of 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 482.78 g/mol, XLogP of 9.70, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 118438492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).