2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C30H38Cl2Zr — CID 87774221

About 2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride

2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87774221) has the molecular formula C30H38Cl2Zr and a molecular weight of 560.76 g/mol. Its IUPAC name is 2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride
• PubChem CID: 87774221
• Molecular Formula: C30H38Cl2Zr
• Molecular Weight: 560.76 g/mol
• Exact Mass: 558.14
• IUPAC Name: 2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride
• SMILES: CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=[C-]C(CC)C=C1.[Cl-].[Cl-].[Zr+4]
• InChI: InChI=1S/C21H25.C9H13.2ClH.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;1-3-8-5-6-9(4-2)7-8;;;/h7-13H,1-6H3;5-6,8H,3-4H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: YQAMGRYWYWWINW-UHFFFAOYSA-L
• XLogP: 3.03
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	3.03
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;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride?

The IUPAC name of 2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87774221) is 2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

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

The canonical SMILES for 2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=[C-]C(CC)C=C1.[Cl-].[Cl-].[Zr+4].

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

The InChIKey is YQAMGRYWYWWINW-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C9H13.2ClH.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;1-3-8-5-6-9(4-2)7-8;;;/h7-13H,1-6H3;5-6,8H,3-4H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.

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

2,7-ditert-butyl-9H-fluoren-9-ide;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 560.76 g/mol, XLogP of 3.03, 2 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;2,5-diethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87774221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).