2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride

C42H54Cl2Zr-2 — CID 87466858

About 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride

2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride (PubChem CID 87466858) has the molecular formula C42H54Cl2Zr-2 and a molecular weight of 721.02 g/mol. Its IUPAC name is 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
• PubChem CID: 87466858
• Molecular Formula: C42H54Cl2Zr-2
• Molecular Weight: 721.02 g/mol
• Exact Mass: 718.27
• IUPAC Name: 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
• SMILES: CC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C12H19.C9H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-10-7-9(2)8-11(10)12(3,4)5;1-3-9-6-4-8(2)5-7-9;;;/h7-13H,1-6H3;8-9H,6H2,1-5H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: RZNCMAKDJIJRCS-UHFFFAOYSA-L
• XLogP: 6.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.02
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

The IUPAC name of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride (CID 87466858) is 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride.

What is the SMILES notation for 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

The canonical SMILES for 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].

What is the InChIKey of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

The InChIKey is RZNCMAKDJIJRCS-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C12H19.C9H10.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-6-10-7-9(2)8-11(10)12(3,4)5;1-3-9-6-4-8(2)5-7-9;;;/h7-13H,1-6H3;8-9H,6H2,1-5H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride has a molecular weight of 721.02 g/mol, XLogP of 6.15, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87466858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).