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

C47H56Cl2Zr-2 — CID 87464992

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

benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87464992) has the molecular formula C47H56Cl2Zr-2 and a molecular weight of 783.10 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
• PubChem CID: 87464992
• Molecular Formula: C47H56Cl2Zr-2
• Molecular Weight: 783.10 g/mol
• Exact Mass: 780.28
• IUPAC Name: benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
• SMILES: CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25.C13H10.C13H21.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-10-8-11(7-2)12(9-10)13(3,4)5;;;/h7-13H,1-6H3;1-10H;9-10H,6-7H2,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: CQSUGQKEHASTHO-UHFFFAOYSA-L
• XLogP: 7.26
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.10
LogP ≤ 5	7.26
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 benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?

The IUPAC name of benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87464992) is benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.

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

The canonical SMILES for benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.

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

The InChIKey is CQSUGQKEHASTHO-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H10.C13H21.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-10-8-11(7-2)12(9-10)13(3,4)5;;;/h7-13H,1-6H3;1-10H;9-10H,6-7H2,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.

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

benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 783.10 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87464992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).