About ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane
ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane (PubChem CID 118492294) has the molecular formula C40H38N3O6P3
and a molecular weight of 749.68 g/mol. Its IUPAC name is ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane.
Molecular Properties
| Compound Name | ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane |
|---|
| PubChem CID | 118492294 |
|---|
| Molecular Formula | C40H38N3O6P3 |
|---|
| Molecular Weight | 749.68 g/mol |
|---|
| Exact Mass | 749.20 |
|---|
| IUPAC Name | ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane |
|---|
| SMILES | [H]N=P1(Oc2ccccc2)C(N=P(N=P(CC)(Oc2ccccc2)Oc2ccccc2)(Oc2ccccc2)Oc2ccccc2)C1Oc1ccccc1 |
|---|
| InChI | InChI=1S/C40H38N3O6P3/c1-2-50(45-34-23-11-4-12-24-34,46-35-25-13-5-14-26-35)43-52(48-37-29-17-7-18-30-37,49-38-31-19-8-20-32-38)42-39-40(44-33-21-9-3-10-22-33)51(39,41)47-36-27-15-6-16-28-36/h3-32,39-41H,2H2,1H3 |
|---|
| InChIKey | VMFVDFZTJIVIAP-UHFFFAOYSA-N |
|---|
| XLogP | 12.82 |
|---|
| TPSA | 103.95 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 15 |
|---|
| Heavy Atoms | 52 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 749.68 |
| LogP ≤ 5 | 12.82 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
|---|
Analyze ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane 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 ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane?
The IUPAC name of ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane (CID 118492294) is ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane.
What is the SMILES notation for ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane?
The canonical SMILES for ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane is [H]N=P1(Oc2ccccc2)C(N=P(N=P(CC)(Oc2ccccc2)Oc2ccccc2)(Oc2ccccc2)Oc2ccccc2)C1Oc1ccccc1.
What is the InChIKey of ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane?
The InChIKey is VMFVDFZTJIVIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N3O6P3/c1-2-50(45-34-23-11-4-12-24-34,46-35-25-13-5-14-26-35)43-52(48-37-29-17-7-18-30-37,49-38-31-19-8-20-32-38)42-39-40(44-33-21-9-3-10-22-33)51(39,41)47-36-27-15-6-16-28-36/h3-32,39-41H,2H2,1H3.
What are the key properties of ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane?
ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane has a molecular weight of 749.68 g/mol, XLogP of 12.82, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(1-imino-1,3-diphenoxy-1λ5-phosphiran-2-yl)imino-diphenoxy-λ5-phosphanyl]imino-diphenoxy-λ5-phosphane is sourced from PubChem (CID 118492294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).