4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline

C58H45N7O4 — CID 90278078

IUPAC4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline
SMILESCC(C)Cn1nc2c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c([N+](=O)[O-])c([N+](=O)[O-])c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c2n1
InChIInChI=1S/C58H45N7O4/c1-40(2)39-61-59-55-53(45-27-23-41(24-28-45)43-31-35-51(36-32-43)62(47-15-7-3-8-16-47)48-17-9-4-10-18-48)57(64(66)67)58(65(68)69)54(56(55)60-61)46-29-25-42(26-30-46)44-33-37-52(38-34-44)63(49-19-11-5-12-20-49)50-21-13-6-14-22-50/h3-38,40H,39H2,1-2H3
InChIKeyABSGEKXJYBSZOL-UHFFFAOYSA-N
MW904.04 g/mol
LogP15.51
Rot. Bonds14

About 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline

4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline (PubChem CID 90278078) has the molecular formula C58H45N7O4 and a molecular weight of 904.04 g/mol. Its IUPAC name is 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline
PubChem CID90278078
Molecular FormulaC58H45N7O4
Molecular Weight904.04 g/mol
Exact Mass903.35
IUPAC Name4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline
SMILESCC(C)Cn1nc2c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c([N+](=O)[O-])c([N+](=O)[O-])c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c2n1
InChIInChI=1S/C58H45N7O4/c1-40(2)39-61-59-55-53(45-27-23-41(24-28-45)43-31-35-51(36-32-43)62(47-15-7-3-8-16-47)48-17-9-4-10-18-48)57(64(66)67)58(65(68)69)54(56(55)60-61)46-29-25-42(26-30-46)44-33-37-52(38-34-44)63(49-19-11-5-12-20-49)50-21-13-6-14-22-50/h3-38,40H,39H2,1-2H3
InChIKeyABSGEKXJYBSZOL-UHFFFAOYSA-N
XLogP15.51
TPSA123.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.04
LogP ≤ 515.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-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-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline?
The IUPAC name of 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline (CID 90278078) is 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline?
The canonical SMILES for 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline is CC(C)Cn1nc2c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c([N+](=O)[O-])c([N+](=O)[O-])c(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)c2n1.
What is the InChIKey of 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline?
The InChIKey is ABSGEKXJYBSZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45N7O4/c1-40(2)39-61-59-55-53(45-27-23-41(24-28-45)43-31-35-51(36-32-43)62(47-15-7-3-8-16-47)48-17-9-4-10-18-48)57(64(66)67)58(65(68)69)54(56(55)60-61)46-29-25-42(26-30-46)44-33-37-52(38-34-44)63(49-19-11-5-12-20-49)50-21-13-6-14-22-50/h3-38,40H,39H2,1-2H3.
What are the key properties of 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline?
4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline has a molecular weight of 904.04 g/mol, XLogP of 15.51, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methylpropyl)-5,6-dinitro-7-[4-[4-(N-phenylanilino)phenyl]phenyl]benzotriazol-4-yl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 90278078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).