4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole

C22H12N2S — CID 59146855

IUPAC4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole
SMILESC(#Cc1ccc(C#Cc2ccccc2)c2nsnc12)c1ccccc1
InChIInChI=1S/C22H12N2S/c1-3-7-17(8-4-1)11-13-19-15-16-20(22-21(19)23-25-24-22)14-12-18-9-5-2-6-10-18/h1-10,15-16H
InChIKeyYBBVTBBPHGCNSG-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.49
Rot. Bonds

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

4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole (PubChem CID 59146855) has the molecular formula C22H12N2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole
PubChem CID59146855
Molecular FormulaC22H12N2S
Molecular Weight336.42 g/mol
Exact Mass336.07
IUPAC Name4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole
SMILESC(#Cc1ccc(C#Cc2ccccc2)c2nsnc12)c1ccccc1
InChIInChI=1S/C22H12N2S/c1-3-7-17(8-4-1)11-13-19-15-16-20(22-21(19)23-25-24-22)14-12-18-9-5-2-6-10-18/h1-10,15-16H
InChIKeyYBBVTBBPHGCNSG-UHFFFAOYSA-N
XLogP4.49
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole (CID 59146855) is 4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole is C(#Cc1ccc(C#Cc2ccccc2)c2nsnc12)c1ccccc1.
What is the InChIKey of 4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole?
The InChIKey is YBBVTBBPHGCNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2S/c1-3-7-17(8-4-1)11-13-19-15-16-20(22-21(19)23-25-24-22)14-12-18-9-5-2-6-10-18/h1-10,15-16H.
What are the key properties of 4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole?
4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole has a molecular weight of 336.42 g/mol, XLogP of 4.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(2-phenylethynyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 59146855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).