About [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium
[4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium (PubChem CID 2749653) has the molecular formula C32H24N6O
and a molecular weight of 508.59 g/mol. Its IUPAC name is [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium.
Molecular Properties
| Compound Name | [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium |
|---|
| PubChem CID | 2749653 |
|---|
| Molecular Formula | C32H24N6O |
|---|
| Molecular Weight | 508.59 g/mol |
|---|
| Exact Mass | 508.20 |
|---|
| IUPAC Name | [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium |
|---|
| SMILES | [O-]/[N+](=N\c1ccc(/N=C/c2ccccc2)cc1)c1ccc(/N=N/c2ccc(/N=C/c3ccccc3)cc2)cc1 |
|---|
| InChI | InChI=1S/C32H24N6O/c39-38(37-31-17-13-28(14-18-31)34-24-26-9-5-2-6-10-26)32-21-19-30(20-22-32)36-35-29-15-11-27(12-16-29)33-23-25-7-3-1-4-8-25/h1-24H/b33-23+,34-24+,36-35+,38-37- |
|---|
| InChIKey | LPSMSOUCAMKSTD-LBJCVKDZSA-N |
|---|
| XLogP | 9.53 |
|---|
| TPSA | 87.87 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 508.59 |
| LogP ≤ 5 | 9.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Analyze [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium 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-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium?
The IUPAC name of [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium (CID 2749653) is [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium.
What is the SMILES notation for [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium?
The canonical SMILES for [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium is [O-]/[N+](=N\c1ccc(/N=C/c2ccccc2)cc1)c1ccc(/N=N/c2ccc(/N=C/c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium?
The InChIKey is LPSMSOUCAMKSTD-LBJCVKDZSA-N. The full InChI is InChI=1S/C32H24N6O/c39-38(37-31-17-13-28(14-18-31)34-24-26-9-5-2-6-10-26)32-21-19-30(20-22-32)36-35-29-15-11-27(12-16-29)33-23-25-7-3-1-4-8-25/h1-24H/b33-23+,34-24+,36-35+,38-37-.
What are the key properties of [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium?
[4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium has a molecular weight of 508.59 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(benzylideneamino)phenyl]diazenyl]phenyl]-[4-(benzylideneamino)phenyl]imino-oxidoazanium is sourced from PubChem (CID 2749653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).