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

C34H47ClN2S3 — CID 140839375

IUPAC5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1csc(-c2c(Cl)cc(-c3cccs3)c3nsnc23)c1
InChIInChI=1S/C34H47ClN2S3/c1-3-5-7-9-11-12-14-16-19-26(18-15-13-10-8-6-4-2)22-27-23-31(39-25-27)32-29(35)24-28(30-20-17-21-38-30)33-34(32)37-40-36-33/h17,20-21,23-26H,3-16,18-19,22H2,1-2H3
InChIKeyXXSJQIUPGQWNBW-UHFFFAOYSA-N
MW615.42 g/mol
LogP13.24
Rot. Bonds20

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

5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (PubChem CID 140839375) has the molecular formula C34H47ClN2S3 and a molecular weight of 615.42 g/mol. Its IUPAC name is 5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
PubChem CID140839375
Molecular FormulaC34H47ClN2S3
Molecular Weight615.42 g/mol
Exact Mass614.26
IUPAC Name5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCC(CCCCCCCC)Cc1csc(-c2c(Cl)cc(-c3cccs3)c3nsnc23)c1
InChIInChI=1S/C34H47ClN2S3/c1-3-5-7-9-11-12-14-16-19-26(18-15-13-10-8-6-4-2)22-27-23-31(39-25-27)32-29(35)24-28(30-20-17-21-38-30)33-34(32)37-40-36-33/h17,20-21,23-26H,3-16,18-19,22H2,1-2H3
InChIKeyXXSJQIUPGQWNBW-UHFFFAOYSA-N
XLogP13.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.42
LogP ≤ 513.24
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole (CID 140839375) is 5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is CCCCCCCCCCC(CCCCCCCC)Cc1csc(-c2c(Cl)cc(-c3cccs3)c3nsnc23)c1.
What is the InChIKey of 5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
The InChIKey is XXSJQIUPGQWNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClN2S3/c1-3-5-7-9-11-12-14-16-19-26(18-15-13-10-8-6-4-2)22-27-23-31(39-25-27)32-29(35)24-28(30-20-17-21-38-30)33-34(32)37-40-36-33/h17,20-21,23-26H,3-16,18-19,22H2,1-2H3.
What are the key properties of 5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole?
5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole has a molecular weight of 615.42 g/mol, XLogP of 13.24, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-(2-octyldodecyl)thiophen-2-yl]-7-thiophen-2-yl-2,1,3-benzothiadiazole is sourced from PubChem (CID 140839375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).