About 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione
6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione (PubChem CID 140875917) has the molecular formula C36H31N3O2Si
and a molecular weight of 565.75 g/mol. Its IUPAC name is 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione.
Molecular Properties
| Compound Name | 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione |
|---|
| PubChem CID | 140875917 |
|---|
| Molecular Formula | C36H31N3O2Si |
|---|
| Molecular Weight | 565.75 g/mol |
|---|
| Exact Mass | 565.22 |
|---|
| IUPAC Name | 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione |
|---|
| SMILES | CC1(C)c2ccccc2N(c2ccc([Si](C)(C)C)cc2)c2ccc3cc(C=C4C(=O)c5nccnc5C4=O)ccc3c21 |
|---|
| InChI | InChI=1S/C36H31N3O2Si/c1-36(2)28-8-6-7-9-29(28)39(24-12-14-25(15-13-24)42(3,4)5)30-17-11-23-20-22(10-16-26(23)31(30)36)21-27-34(40)32-33(35(27)41)38-19-18-37-32/h6-21H,1-5H3 |
|---|
| InChIKey | HMOJDXQIRSRQCN-UHFFFAOYSA-N |
|---|
| XLogP | 7.75 |
|---|
| TPSA | 63.16 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 565.75 |
| LogP ≤ 5 | 7.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
|---|
Analyze 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-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 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
The IUPAC name of 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione (CID 140875917) is 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione.
What is the SMILES notation for 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
The canonical SMILES for 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione is CC1(C)c2ccccc2N(c2ccc([Si](C)(C)C)cc2)c2ccc3cc(C=C4C(=O)c5nccnc5C4=O)ccc3c21.
What is the InChIKey of 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
The InChIKey is HMOJDXQIRSRQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O2Si/c1-36(2)28-8-6-7-9-29(28)39(24-12-14-25(15-13-24)42(3,4)5)30-17-11-23-20-22(10-16-26(23)31(30)36)21-27-34(40)32-33(35(27)41)38-19-18-37-32/h6-21H,1-5H3.
What are the key properties of 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione has a molecular weight of 565.75 g/mol, XLogP of 7.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[12,12-dimethyl-7-(4-trimethylsilylphenyl)benzo[a]acridin-3-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione is sourced from PubChem (CID 140875917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).