2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride

C32H42Cl2Zr-2 — CID 87463652

About 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride

2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride (PubChem CID 87463652) has the molecular formula C32H42Cl2Zr-2 and a molecular weight of 588.82 g/mol. Its IUPAC name is 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
• PubChem CID: 87463652
• Molecular Formula: C32H42Cl2Zr-2
• Molecular Weight: 588.82 g/mol
• Exact Mass: 586.17
• IUPAC Name: 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
• SMILES: CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)=[Zr+2].CC1=[C-]C(C)C=C1C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C8H11.C3H6.2ClH.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;1-6-4-7(2)8(3)5-6;1-3-2;;;/h7-13H,1-6H3;4,6H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: HKSIIZYRBQOCKI-UHFFFAOYSA-L
• XLogP: 3.39
• TPSA: 0.00 Ų
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.82
LogP ≤ 5	3.39
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 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?

The IUPAC name of 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride (CID 87463652) is 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride.

What is the SMILES notation for 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?

The canonical SMILES for 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC(C)=[Zr+2].CC1=[C-]C(C)C=C1C.[Cl-].[Cl-].

What is the InChIKey of 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?

The InChIKey is HKSIIZYRBQOCKI-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C8H11.C3H6.2ClH.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;1-6-4-7(2)8(3)5-6;1-3-2;;;/h7-13H,1-6H3;4,6H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?

2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 588.82 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87463652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).