5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole

C38H55ClN2S3 — CID 67515744

IUPAC5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1csc(-c2cc(Cl)c(-c3cc(CCCCCCCCCCCC)cs3)c3nsnc23)c1
InChIInChI=1S/C38H55ClN2S3/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-34(42-28-30)32-27-33(39)36(38-37(32)40-44-41-38)35-26-31(29-43-35)24-22-20-18-16-14-12-10-8-6-4-2/h25-29H,3-24H2,1-2H3
InChIKeyYRTYSRCQMXPJJL-UHFFFAOYSA-N
MW671.53 g/mol
LogP14.73
Rot. Bonds24

About 5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole

5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 67515744) has the molecular formula C38H55ClN2S3 and a molecular weight of 671.53 g/mol. Its IUPAC name is 5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID67515744
Molecular FormulaC38H55ClN2S3
Molecular Weight671.53 g/mol
Exact Mass670.32
IUPAC Name5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1csc(-c2cc(Cl)c(-c3cc(CCCCCCCCCCCC)cs3)c3nsnc23)c1
InChIInChI=1S/C38H55ClN2S3/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-34(42-28-30)32-27-33(39)36(38-37(32)40-44-41-38)35-26-31(29-43-35)24-22-20-18-16-14-12-10-8-6-4-2/h25-29H,3-24H2,1-2H3
InChIKeyYRTYSRCQMXPJJL-UHFFFAOYSA-N
XLogP14.73
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.53
LogP ≤ 514.73
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-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 67515744) is 5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCCCCCCCc1csc(-c2cc(Cl)c(-c3cc(CCCCCCCCCCCC)cs3)c3nsnc23)c1.
What is the InChIKey of 5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is YRTYSRCQMXPJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55ClN2S3/c1-3-5-7-9-11-13-15-17-19-21-23-30-25-34(42-28-30)32-27-33(39)36(38-37(32)40-44-41-38)35-26-31(29-43-35)24-22-20-18-16-14-12-10-8-6-4-2/h25-29H,3-24H2,1-2H3.
What are the key properties of 5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole?
5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 671.53 g/mol, XLogP of 14.73, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,7-bis(4-dodecylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 67515744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).