About bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (PubChem CID 87215874) has the molecular formula C40H42Cl2Zr-2
and a molecular weight of 684.91 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.
Molecular Properties
| Compound Name | bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride |
|---|
| PubChem CID | 87215874 |
|---|
| Molecular Formula | C40H42Cl2Zr-2 |
|---|
| Molecular Weight | 684.91 g/mol |
|---|
| Exact Mass | 682.17 |
|---|
| IUPAC Name | bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride |
|---|
| SMILES | CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12 |
|---|
| InChI | InChI=1S/C15H14.C13H9.C12H19.2ClH.Zr/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h3-10H,1-2H3;1-9H;8-10H,5-6H2,1-4H3;2*1H;/q;2*-1;;;+2/p-2 |
|---|
| InChIKey | ZKQPBKKJDUZUBP-UHFFFAOYSA-L |
|---|
| XLogP | 4.89 |
|---|
| TPSA | 0.00 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 684.91 |
| LogP ≤ 5 | 4.89 |
| 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(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;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(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (CID 87215874) is bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is CCCC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The InChIKey is ZKQPBKKJDUZUBP-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H14.C13H9.C12H19.2ClH.Zr/c1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-5-6-10-7-8-11(9-10)12(2,3)4;;;/h3-10H,1-2H3;1-9H;8-10H,5-6H2,1-4H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride has a molecular weight of 684.91 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87215874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).