2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

C43H56Cl2Zr-2 — CID 87465783

About 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87465783) has the molecular formula C43H56Cl2Zr-2 and a molecular weight of 735.05 g/mol. Its IUPAC name is 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
• PubChem CID: 87465783
• Molecular Formula: C43H56Cl2Zr-2
• Molecular Weight: 735.05 g/mol
• Exact Mass: 732.28
• IUPAC Name: 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
• SMILES: CC(C)(C)c1ccc(C=[Zr+2])cc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C11H17.C11H14.2ClH.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;1-8-6-9(2)10(7-8)11(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;;;/h7-13H,1-6H3;7-8H,1-5H3;1,5-8H,2-4H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: SASUNIMBTKSLJF-UHFFFAOYSA-L
• XLogP: 6.35
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.05
LogP ≤ 5	6.35
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-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?

The IUPAC name of 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87465783) is 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.

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

The canonical SMILES for 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc(C=[Zr+2])cc1.CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].

What is the InChIKey of 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?

The InChIKey is SASUNIMBTKSLJF-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C11H17.C11H14.2ClH.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;1-8-6-9(2)10(7-8)11(3,4)5;1-9-5-7-10(8-6-9)11(2,3)4;;;/h7-13H,1-6H3;7-8H,1-5H3;1,5-8H,2-4H3;2*1H;/q2*-1;;;;+2/p-2.

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

2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 735.05 g/mol, XLogP of 6.35, 1 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-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87465783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).