About CID 87866700
CID 87866700 (PubChem CID 87866700) has the molecular formula C34H32Cl2SiZr
and a molecular weight of 630.85 g/mol.
Molecular Properties
| Compound Name | CID 87866700 |
|---|
| PubChem CID | 87866700 |
|---|
| Molecular Formula | C34H32Cl2SiZr |
|---|
| Molecular Weight | 630.85 g/mol |
|---|
| Exact Mass | 628.07 |
|---|
| IUPAC Name | — |
|---|
| SMILES | CCCCc1cc2c(-c3ccccc3)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2 |
|---|
| InChI | InChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-4-5-9-17-14-19-12-13-20(16(2)3)22(21(19)15-17)18-10-7-6-8-11-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-8,10-16H,4-5,9H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2 |
|---|
| InChIKey | HNGBNYLDLJJFNW-UHFFFAOYSA-L |
|---|
| XLogP | 9.19 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 38 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 630.85 |
| LogP ≤ 5 | 9.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Analyze CID 87866700 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 CID 87866700?
The IUPAC name of CID 87866700 (CID 87866700) is not available.
What is the SMILES notation for CID 87866700?
The canonical SMILES for CID 87866700 is CCCCc1cc2c(-c3ccccc3)c(C(C)C)ccc2[cH-]1.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2.
What is the InChIKey of CID 87866700?
The InChIKey is HNGBNYLDLJJFNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H25.C12H7Si.2ClH.Zr/c1-4-5-9-17-14-19-12-13-20(16(2)3)22(21(19)15-17)18-10-7-6-8-11-18;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;;;/h6-8,10-16H,4-5,9H2,1-3H3;1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of CID 87866700?
CID 87866700 has a molecular weight of 630.85 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87866700 is sourced from PubChem (CID 87866700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).