2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride

C43H56Cl2Zr-2 — CID 87466630

About 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride

2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride (PubChem CID 87466630) has the molecular formula C43H56Cl2Zr-2 and a molecular weight of 735.05 g/mol. Its IUPAC name is 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
• PubChem CID: 87466630
• Molecular Formula: C43H56Cl2Zr-2
• Molecular Weight: 735.05 g/mol
• Exact Mass: 732.28
• IUPAC Name: 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
• SMILES: CC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C13H21.C9H10.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-3-9-6-4-8(2)5-7-9;;;/h7,9-10,12-13H,11H2,1-6H3;9-10H,6-7H2,1-5H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: HWVKZTAULMZPAK-UHFFFAOYSA-L
• XLogP: 5.88
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.05
LogP ≤ 5	5.88
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-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

The IUPAC name of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride (CID 87466630) is 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride.

What is the SMILES notation for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

The canonical SMILES for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccc(C)cc1.CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Cl-].[Cl-].

What is the InChIKey of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

The InChIKey is HWVKZTAULMZPAK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H21.C9H10.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-3-9-6-4-8(2)5-7-9;;;/h7,9-10,12-13H,11H2,1-6H3;9-10H,6-7H2,1-5H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?

2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride has a molecular weight of 735.05 g/mol, XLogP of 5.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87466630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).