[4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate

C25H16N6O2 — CID 21390068

IUPAC[4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate
SMILESO=C(Oc1ccc(-n2nc3ccccc3n2)cc1)c1ccc(-n2nc3ccccc3n2)cc1
InChIInChI=1S/C25H16N6O2/c32-25(17-9-11-18(12-10-17)30-26-21-5-1-2-6-22(21)27-30)33-20-15-13-19(14-16-20)31-28-23-7-3-4-8-24(23)29-31/h1-16H
InChIKeyDGLKIVVJAZOSQC-UHFFFAOYSA-N
MW432.44 g/mol
LogP4.37
Rot. Bonds4

About [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate

[4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate (PubChem CID 21390068) has the molecular formula C25H16N6O2 and a molecular weight of 432.44 g/mol. Its IUPAC name is [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate.

Molecular Properties

Compound Name[4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate
PubChem CID21390068
Molecular FormulaC25H16N6O2
Molecular Weight432.44 g/mol
Exact Mass432.13
IUPAC Name[4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate
SMILESO=C(Oc1ccc(-n2nc3ccccc3n2)cc1)c1ccc(-n2nc3ccccc3n2)cc1
InChIInChI=1S/C25H16N6O2/c32-25(17-9-11-18(12-10-17)30-26-21-5-1-2-6-22(21)27-30)33-20-15-13-19(14-16-20)31-28-23-7-3-4-8-24(23)29-31/h1-16H
InChIKeyDGLKIVVJAZOSQC-UHFFFAOYSA-N
XLogP4.37
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate?
The IUPAC name of [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate (CID 21390068) is [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate.
What is the SMILES notation for [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate?
The canonical SMILES for [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate is O=C(Oc1ccc(-n2nc3ccccc3n2)cc1)c1ccc(-n2nc3ccccc3n2)cc1.
What is the InChIKey of [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate?
The InChIKey is DGLKIVVJAZOSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6O2/c32-25(17-9-11-18(12-10-17)30-26-21-5-1-2-6-22(21)27-30)33-20-15-13-19(14-16-20)31-28-23-7-3-4-8-24(23)29-31/h1-16H.
What are the key properties of [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate?
[4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate has a molecular weight of 432.44 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzotriazol-2-yl)phenyl] 4-(benzotriazol-2-yl)benzoate is sourced from PubChem (CID 21390068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).