4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline

C48H34N6O2 — CID 89461250

IUPAC4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline
SMILESO=[N+]([O-])c1ccc(-n2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)cc1
InChIInChI=1S/C48H34N6O2/c55-54(56)44-31-29-43(30-32-44)53-49-47-45(35-21-25-41(26-22-35)51(37-13-5-1-6-14-37)38-15-7-2-8-16-38)33-34-46(48(47)50-53)36-23-27-42(28-24-36)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-34H
InChIKeyNSBQTIMXIARQRU-UHFFFAOYSA-N
MW726.84 g/mol
LogP12.60
Rot. Bonds10

About 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline

4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline (PubChem CID 89461250) has the molecular formula C48H34N6O2 and a molecular weight of 726.84 g/mol. Its IUPAC name is 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline
PubChem CID89461250
Molecular FormulaC48H34N6O2
Molecular Weight726.84 g/mol
Exact Mass726.27
IUPAC Name4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline
SMILESO=[N+]([O-])c1ccc(-n2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)cc1
InChIInChI=1S/C48H34N6O2/c55-54(56)44-31-29-43(30-32-44)53-49-47-45(35-21-25-41(26-22-35)51(37-13-5-1-6-14-37)38-15-7-2-8-16-38)33-34-46(48(47)50-53)36-23-27-42(28-24-36)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-34H
InChIKeyNSBQTIMXIARQRU-UHFFFAOYSA-N
XLogP12.60
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline (CID 89461250) is 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline is O=[N+]([O-])c1ccc(-n2nc3c(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c3n2)cc1.
What is the InChIKey of 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?
The InChIKey is NSBQTIMXIARQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N6O2/c55-54(56)44-31-29-43(30-32-44)53-49-47-45(35-21-25-41(26-22-35)51(37-13-5-1-6-14-37)38-15-7-2-8-16-38)33-34-46(48(47)50-53)36-23-27-42(28-24-36)52(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-34H.
What are the key properties of 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline?
4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline has a molecular weight of 726.84 g/mol, XLogP of 12.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-nitrophenyl)-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 89461250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).