4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline

C22H16N6 — CID 59476147

IUPAC4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline
SMILESNc1ccc(/N=N/c2ccc(-n3nc4ccc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C22H16N6/c23-16-6-8-17(9-7-16)24-25-18-10-12-19(13-11-18)28-26-21-14-5-15-3-1-2-4-20(15)22(21)27-28/h1-14H,23H2/b25-24+
InChIKeyZPTVLGXMLJMLQG-OCOZRVBESA-N
MW364.41 g/mol
LogP5.57
Rot. Bonds3

About 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline

4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline (PubChem CID 59476147) has the molecular formula C22H16N6 and a molecular weight of 364.41 g/mol. Its IUPAC name is 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline.

Molecular Properties

Compound Name4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline
PubChem CID59476147
Molecular FormulaC22H16N6
Molecular Weight364.41 g/mol
Exact Mass364.14
IUPAC Name4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline
SMILESNc1ccc(/N=N/c2ccc(-n3nc4ccc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C22H16N6/c23-16-6-8-17(9-7-16)24-25-18-10-12-19(13-11-18)28-26-21-14-5-15-3-1-2-4-20(15)22(21)27-28/h1-14H,23H2/b25-24+
InChIKeyZPTVLGXMLJMLQG-OCOZRVBESA-N
XLogP5.57
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline?
The IUPAC name of 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline (CID 59476147) is 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline.
What is the SMILES notation for 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline?
The canonical SMILES for 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline is Nc1ccc(/N=N/c2ccc(-n3nc4ccc5ccccc5c4n3)cc2)cc1.
What is the InChIKey of 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline?
The InChIKey is ZPTVLGXMLJMLQG-OCOZRVBESA-N. The full InChI is InChI=1S/C22H16N6/c23-16-6-8-17(9-7-16)24-25-18-10-12-19(13-11-18)28-26-21-14-5-15-3-1-2-4-20(15)22(21)27-28/h1-14H,23H2/b25-24+.
What are the key properties of 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline?
4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline has a molecular weight of 364.41 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline is sourced from PubChem (CID 59476147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).