About bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride (PubChem CID 23032128) has the molecular formula C68H60Cl2Zr2-2
and a molecular weight of 1130.58 g/mol. Its IUPAC name is bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride.
Molecular Properties
| Compound Name | bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride |
|---|
| PubChem CID | 23032128 |
|---|
| Molecular Formula | C68H60Cl2Zr2-2 |
|---|
| Molecular Weight | 1130.58 g/mol |
|---|
| Exact Mass | 1126.22 |
|---|
| IUPAC Name | bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride |
|---|
| SMILES | CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12 |
|---|
| InChI | InChI=1S/2C13H9.2C13H10.2C8H11.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-5-8-6-3-4-7-8;;;;/h2*1-9H;2*1-10H;2*3,6H,2,4-5H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2 |
|---|
| InChIKey | DHEOBCCFAVBQDG-UHFFFAOYSA-L |
|---|
| XLogP | 11.99 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 72 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 1130.58 |
| LogP ≤ 5 | 11.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Analyze bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride 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 bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride?
The IUPAC name of bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride (CID 23032128) is bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride.
What is the SMILES notation for bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride?
The canonical SMILES for bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride is CCCC1=[C-]CC=C1.CCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[Zr+2]=C(c1ccccc1)c1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride?
The InChIKey is DHEOBCCFAVBQDG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H9.2C13H10.2C8H11.2ClH.2Zr/c2*1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;2*1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-2-5-8-6-3-4-7-8;;;;/h2*1-9H;2*1-10H;2*3,6H,2,4-5H2,1H3;2*1H;;/q2*-1;;;2*-1;;;2*+2/p-2.
What are the key properties of bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride?
bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride has a molecular weight of 1130.58 g/mol, XLogP of 11.99, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzhydrylidenezirconium(2+));bis(9H-fluoren-9-ide);bis(2-propylcyclopenta-1,3-diene);dichloride is sourced from PubChem (CID 23032128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).