6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole

C22H18N4OSe — CID 72708781

IUPAC6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole
SMILESCCOc1ccc(-c2nc3c4n[se]nc4ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C22H18N4OSe/c1-2-27-17-10-8-16(9-11-17)22-23-21-19(13-12-18-20(21)25-28-24-18)26(22)14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3
InChIKeyAJBLKXBFQCRQSJ-UHFFFAOYSA-N
MW433.37 g/mol
LogP4.15
Rot. Bonds5

About 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole

6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole (PubChem CID 72708781) has the molecular formula C22H18N4OSe and a molecular weight of 433.37 g/mol. Its IUPAC name is 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole.

Molecular Properties

Compound Name6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole
PubChem CID72708781
Molecular FormulaC22H18N4OSe
Molecular Weight433.37 g/mol
Exact Mass434.06
IUPAC Name6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole
SMILESCCOc1ccc(-c2nc3c4n[se]nc4ccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C22H18N4OSe/c1-2-27-17-10-8-16(9-11-17)22-23-21-19(13-12-18-20(21)25-28-24-18)26(22)14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3
InChIKeyAJBLKXBFQCRQSJ-UHFFFAOYSA-N
XLogP4.15
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole?
The IUPAC name of 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole (CID 72708781) is 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole.
What is the SMILES notation for 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole?
The canonical SMILES for 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole is CCOc1ccc(-c2nc3c4n[se]nc4ccc3n2Cc2ccccc2)cc1.
What is the InChIKey of 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole?
The InChIKey is AJBLKXBFQCRQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OSe/c1-2-27-17-10-8-16(9-11-17)22-23-21-19(13-12-18-20(21)25-28-24-18)26(22)14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3.
What are the key properties of 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole?
6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole has a molecular weight of 433.37 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-7-(4-ethoxyphenyl)imidazo[4,5-g][2,1,3]benzoselenadiazole is sourced from PubChem (CID 72708781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).