About N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline
N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline (PubChem CID 143129602) has the molecular formula C39H35IN2
and a molecular weight of 658.63 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline.
Molecular Properties
| Compound Name | N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline |
|---|
| PubChem CID | 143129602 |
|---|
| Molecular Formula | C39H35IN2 |
|---|
| Molecular Weight | 658.63 g/mol |
|---|
| Exact Mass | 658.18 |
|---|
| IUPAC Name | N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline |
|---|
| SMILES | Cc1cccc(N(c2ccc(-c3ccc(CCN(c4ccccc4)c4cccc(I)c4)cc3)cc2)C2C=CC=CC2)c1 |
|---|
| InChI | InChI=1S/C39H35IN2/c1-30-10-8-17-39(28-30)42(36-14-6-3-7-15-36)37-24-22-33(23-25-37)32-20-18-31(19-21-32)26-27-41(35-12-4-2-5-13-35)38-16-9-11-34(40)29-38/h2-14,16-25,28-29,36H,15,26-27H2,1H3 |
|---|
| InChIKey | KKAMTTDIUPKWCD-UHFFFAOYSA-N |
|---|
| XLogP | 10.67 |
|---|
| TPSA | 6.48 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 658.63 |
| LogP ≤ 5 | 10.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Analyze N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline 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-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline (CID 143129602) is N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline is Cc1cccc(N(c2ccc(-c3ccc(CCN(c4ccccc4)c4cccc(I)c4)cc3)cc2)C2C=CC=CC2)c1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline?
The InChIKey is KKAMTTDIUPKWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35IN2/c1-30-10-8-17-39(28-30)42(36-14-6-3-7-15-36)37-24-22-33(23-25-37)32-20-18-31(19-21-32)26-27-41(35-12-4-2-5-13-35)38-16-9-11-34(40)29-38/h2-14,16-25,28-29,36H,15,26-27H2,1H3.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline?
N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline has a molecular weight of 658.63 g/mol, XLogP of 10.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-[4-[4-[2-(N-(3-iodophenyl)anilino)ethyl]phenyl]phenyl]-3-methylaniline is sourced from PubChem (CID 143129602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).