1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone

C22H22N4Se2 — CID 102443919

IUPAC1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone
SMILES[Se]=c1n(CCn2ccn(Cc3ccccc3)c2=[Se])ccn1Cc1ccccc1
InChIInChI=1S/C22H22N4Se2/c27-21-23(13-15-25(21)17-19-7-3-1-4-8-19)11-12-24-14-16-26(22(24)28)18-20-9-5-2-6-10-20/h1-10,13-16H,11-12,17-18H2
InChIKeyLQKKWQJOVXXLKN-UHFFFAOYSA-N
MW500.37 g/mol
LogP3.09
Rot. Bonds7

About 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone

1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone (PubChem CID 102443919) has the molecular formula C22H22N4Se2 and a molecular weight of 500.37 g/mol. Its IUPAC name is 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone.

Molecular Properties

Compound Name1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone
PubChem CID102443919
Molecular FormulaC22H22N4Se2
Molecular Weight500.37 g/mol
Exact Mass502.02
IUPAC Name1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone
SMILES[Se]=c1n(CCn2ccn(Cc3ccccc3)c2=[Se])ccn1Cc1ccccc1
InChIInChI=1S/C22H22N4Se2/c27-21-23(13-15-25(21)17-19-7-3-1-4-8-19)11-12-24-14-16-26(22(24)28)18-20-9-5-2-6-10-20/h1-10,13-16H,11-12,17-18H2
InChIKeyLQKKWQJOVXXLKN-UHFFFAOYSA-N
XLogP3.09
TPSA19.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.37
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone?
The IUPAC name of 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone (CID 102443919) is 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone.
What is the SMILES notation for 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone?
The canonical SMILES for 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone is [Se]=c1n(CCn2ccn(Cc3ccccc3)c2=[Se])ccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone?
The InChIKey is LQKKWQJOVXXLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4Se2/c27-21-23(13-15-25(21)17-19-7-3-1-4-8-19)11-12-24-14-16-26(22(24)28)18-20-9-5-2-6-10-20/h1-10,13-16H,11-12,17-18H2.
What are the key properties of 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone?
1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone has a molecular weight of 500.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(3-benzyl-2-selanylideneimidazol-1-yl)ethyl]imidazole-2-selone is sourced from PubChem (CID 102443919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).