2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride

C36H42Cl2Zr-2 — CID 87466653

About 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride

2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87466653) has the molecular formula C36H42Cl2Zr-2 and a molecular weight of 636.86 g/mol. Its IUPAC name is 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 87466653
• Molecular Formula: C36H42Cl2Zr-2
• Molecular Weight: 636.86 g/mol
• Exact Mass: 634.17
• IUPAC Name: 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CC(C)(C)c1ccc(C=[Zr+2])cc1.CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
• InChI: InChI=1S/C13H9.C12H19.C11H14.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;;;/h1-5,7-8H,9H2;8-9H,6H2,1-5H3;1,5-8H,2-4H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: UZZXJRVNVBIUBS-UHFFFAOYSA-L
• XLogP: 3.50
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.86
LogP ≤ 5	3.50
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;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride (CID 87466653) is 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1ccc(C=[Zr+2])cc1.CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.

What is the InChIKey of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is UZZXJRVNVBIUBS-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H19.C11H14.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;;;/h1-5,7-8H,9H2;8-9H,6H2,1-5H3;1,5-8H,2-4H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride?

2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 636.86 g/mol, XLogP of 3.50, 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;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87466653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).