2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride

C41H51Cl2FZr-2 — CID 158339923

About 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride

2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride (PubChem CID 158339923) has the molecular formula C41H51Cl2FZr-2 and a molecular weight of 724.99 g/mol. Its IUPAC name is 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride
• PubChem CID: 158339923
• Molecular Formula: C41H51Cl2FZr-2
• Molecular Weight: 724.99 g/mol
• Exact Mass: 722.24
• IUPAC Name: 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CCc1cc(C(C)(C)C)c(CC)[cH-]1.Fc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C13H21.C7H5F.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;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-6-2-4-7(8)5-3-6;;;/h7-10,12H,11H2,1-6H3;8-9H,6-7H2,1-5H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: JUGBYGAGYLLNRI-UHFFFAOYSA-L
• XLogP: 5.01
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.99
LogP ≤ 5	5.01
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-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride?

The IUPAC name of 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride (CID 158339923) is 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride.

What is the SMILES notation for 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride?

The canonical SMILES for 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CCc1cc(C(C)(C)C)c(CC)[cH-]1.Fc1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].

What is the InChIKey of 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride?

The InChIKey is JUGBYGAGYLLNRI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H21.C7H5F.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;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-6-2-4-7(8)5-3-6;;;/h7-10,12H,11H2,1-6H3;8-9H,6-7H2,1-5H3;1-5H;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride?

2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride has a molecular weight of 724.99 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(4-fluorophenyl)methylidenezirconium(2+);dichloride is sourced from PubChem (CID 158339923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).