About N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline
N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 172928570) has the molecular formula C47H39N3
and a molecular weight of 645.85 g/mol. Its IUPAC name is N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline.
Molecular Properties
| Compound Name | N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline |
|---|
| PubChem CID | 172928570 |
|---|
| Molecular Formula | C47H39N3 |
|---|
| Molecular Weight | 645.85 g/mol |
|---|
| Exact Mass | 645.31 |
|---|
| IUPAC Name | N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline |
|---|
| SMILES | Cc1ccc(N(/N=C/c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(C)cc2)cc1 |
|---|
| InChI | InChI=1S/C47H39N3/c1-36-18-26-45(27-19-36)50(46-28-20-37(2)21-29-46)48-35-39-24-32-44(33-25-39)49(42-16-10-5-11-17-42)43-30-22-38(23-31-43)34-47(40-12-6-3-7-13-40)41-14-8-4-9-15-41/h3-35H,1-2H3/b48-35+ |
|---|
| InChIKey | NFALHWBYYSDZBI-NOTIPMTPSA-N |
|---|
| XLogP | 12.53 |
|---|
| TPSA | 18.84 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 3 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 645.85 |
| LogP ≤ 5 | 12.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline 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 N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline (CID 172928570) is N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline is Cc1ccc(N(/N=C/c2ccc(N(c3ccccc3)c3ccc(C=C(c4ccccc4)c4ccccc4)cc3)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is NFALHWBYYSDZBI-NOTIPMTPSA-N. The full InChI is InChI=1S/C47H39N3/c1-36-18-26-45(27-19-36)50(46-28-20-37(2)21-29-46)48-35-39-24-32-44(33-25-39)49(42-16-10-5-11-17-42)43-30-22-38(23-31-43)34-47(40-12-6-3-7-13-40)41-14-8-4-9-15-41/h3-35H,1-2H3/b48-35+.
What are the key properties of N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline?
N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 645.85 g/mol, XLogP of 12.53, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(N-[4-(2,2-diphenylethenyl)phenyl]anilino)phenyl]methylideneamino]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 172928570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).