1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole

C29H25N3OSe — CID 101166442

IUPAC1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole
SMILESCOc1ccc(/C(=C(/C[Se]c2ccccc2)c2ccc(C)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C29H25N3OSe/c1-21-12-14-22(15-13-21)26(20-34-25-8-4-3-5-9-25)29(23-16-18-24(33-2)19-17-23)32-28-11-7-6-10-27(28)30-31-32/h3-19H,20H2,1-2H3/b29-26+
InChIKeyZCHYJSBVKCUCEE-PBBVDAKRSA-N
MW510.50 g/mol
LogP5.61
Rot. Bonds7

About 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole

1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole (PubChem CID 101166442) has the molecular formula C29H25N3OSe and a molecular weight of 510.50 g/mol. Its IUPAC name is 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole.

Molecular Properties

Compound Name1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole
PubChem CID101166442
Molecular FormulaC29H25N3OSe
Molecular Weight510.50 g/mol
Exact Mass511.12
IUPAC Name1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole
SMILESCOc1ccc(/C(=C(/C[Se]c2ccccc2)c2ccc(C)cc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C29H25N3OSe/c1-21-12-14-22(15-13-21)26(20-34-25-8-4-3-5-9-25)29(23-16-18-24(33-2)19-17-23)32-28-11-7-6-10-27(28)30-31-32/h3-19H,20H2,1-2H3/b29-26+
InChIKeyZCHYJSBVKCUCEE-PBBVDAKRSA-N
XLogP5.61
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-2-(4-methylphenyl)-1-phenyl-3-phenylsulfanylprop-1-enyl]benzotriazole
CID 10873738
(Z)-2-(benzotriazol-1-yl)-1-(4-methylphenyl)-2-phenylethenamine
CID 10449065
1-(benzotriazol-1-yl)-2-(4-methylphenoxy)ethanone
CID 14896987
1-[(E)-2-(2,5-dimethylphenyl)-1-(4-fluorophenyl)-3-phenylsulfanylprop-1-enyl]benzotriazole
CID 11027010
N-(4-methoxyphenyl)benzotriazole-1-carboxamide
CID 87105229
1-[(4-methoxyphenyl)-phenylselanyl-phenylsulfanylmethyl]benzotriazole
CID 10839163
(2E)-2-[benzotriazol-1-yl(phenyl)methylidene]-3,3-dimethylbutan-1-ol
CID 11012258
(E)-3-amino-2-(benzotriazol-1-yl)-1-(3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 156773387
benzotriazol-1-yl-[4-(2-phenoxyethoxy)phenyl]methanone
CID 4952668
1-[(E)-2-(4-bromophenyl)-1-methoxy-2-phenylethenyl]benzotriazole
CID 10916514
[benzotriazol-1-yl(phenyl)methyl] 4-methoxybenzoate
CID 3743823
(E)-3-(benzotriazol-1-yl)-1-naphthalen-1-yl-2,3-diphenylprop-2-en-1-ol
CID 102168349

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole?
The IUPAC name of 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole (CID 101166442) is 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole.
What is the SMILES notation for 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole?
The canonical SMILES for 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole is COc1ccc(/C(=C(/C[Se]c2ccccc2)c2ccc(C)cc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole?
The InChIKey is ZCHYJSBVKCUCEE-PBBVDAKRSA-N. The full InChI is InChI=1S/C29H25N3OSe/c1-21-12-14-22(15-13-21)26(20-34-25-8-4-3-5-9-25)29(23-16-18-24(33-2)19-17-23)32-28-11-7-6-10-27(28)30-31-32/h3-19H,20H2,1-2H3/b29-26+.
What are the key properties of 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole?
1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole has a molecular weight of 510.50 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(4-methoxyphenyl)-2-(4-methylphenyl)-3-phenylselanylprop-1-enyl]benzotriazole is sourced from PubChem (CID 101166442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).