1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole

C26H21N3O — CID 42646849

IUPAC1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole
SMILESCOc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H21N3O/c1-30-23-18-16-22(17-19-23)26(20-10-4-2-5-11-20,21-12-6-3-7-13-21)29-25-15-9-8-14-24(25)27-28-29/h2-19H,1H3
InChIKeyNHSITGCBIHTCMA-UHFFFAOYSA-N
MW391.47 g/mol
LogP5.28
Rot. Bonds5

About 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole

1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole (PubChem CID 42646849) has the molecular formula C26H21N3O and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole
PubChem CID42646849
Molecular FormulaC26H21N3O
Molecular Weight391.47 g/mol
Exact Mass391.17
IUPAC Name1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole
SMILESCOc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1
InChIInChI=1S/C26H21N3O/c1-30-23-18-16-22(17-19-23)26(20-10-4-2-5-11-20,21-12-6-3-7-13-21)29-25-15-9-8-14-24(25)27-28-29/h2-19H,1H3
InChIKeyNHSITGCBIHTCMA-UHFFFAOYSA-N
XLogP5.28
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole?
The IUPAC name of 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole (CID 42646849) is 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole.
What is the SMILES notation for 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole?
The canonical SMILES for 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole is COc1ccc(C(c2ccccc2)(c2ccccc2)n2nnc3ccccc32)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole?
The InChIKey is NHSITGCBIHTCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O/c1-30-23-18-16-22(17-19-23)26(20-10-4-2-5-11-20,21-12-6-3-7-13-21)29-25-15-9-8-14-24(25)27-28-29/h2-19H,1H3.
What are the key properties of 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole?
1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole has a molecular weight of 391.47 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-diphenylmethyl]benzotriazole is sourced from PubChem (CID 42646849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).