About 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione
2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione (PubChem CID 6507140) has the molecular formula C36H20N2O4
and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione.
Molecular Properties
| Compound Name | 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione |
|---|
| PubChem CID | 6507140 |
|---|
| Molecular Formula | C36H20N2O4 |
|---|
| Molecular Weight | 544.57 g/mol |
|---|
| Exact Mass | 544.14 |
|---|
| IUPAC Name | 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione |
|---|
| SMILES | O=C1C(=C2C/C(=N/N=C3/CC(=C4C(=O)c5ccccc5C4=O)c4ccccc43)c3ccccc32)C(=O)c2ccccc21 |
|---|
| InChI | InChI=1S/C36H20N2O4/c39-33-23-13-5-6-14-24(23)34(40)31(33)27-17-29(21-11-3-1-9-19(21)27)37-38-30-18-28(20-10-2-4-12-22(20)30)32-35(41)25-15-7-8-16-26(25)36(32)42/h1-16H,17-18H2/b37-29-,38-30- |
|---|
| InChIKey | LCQKNYFBYJSFIM-LXWJVXQLSA-N |
|---|
| XLogP | 6.35 |
|---|
| TPSA | 93.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 1 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 544.57 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione 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 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione?
The IUPAC name of 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione (CID 6507140) is 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione?
The canonical SMILES for 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione is O=C1C(=C2C/C(=N/N=C3/CC(=C4C(=O)c5ccccc5C4=O)c4ccccc43)c3ccccc32)C(=O)c2ccccc21.
What is the InChIKey of 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione?
The InChIKey is LCQKNYFBYJSFIM-LXWJVXQLSA-N. The full InChI is InChI=1S/C36H20N2O4/c39-33-23-13-5-6-14-24(23)34(40)31(33)27-17-29(21-11-3-1-9-19(21)27)37-38-30-18-28(20-10-2-4-12-22(20)30)32-35(41)25-15-7-8-16-26(25)36(32)42/h1-16H,17-18H2/b37-29-,38-30-.
What are the key properties of 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione?
2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione has a molecular weight of 544.57 g/mol, XLogP of 6.35, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-[(Z)-[3-(1,3-dioxoinden-2-ylidene)inden-1-ylidene]hydrazinylidene]inden-1-ylidene]indene-1,3-dione is sourced from PubChem (CID 6507140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).