bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

C46H52Cl4Zr-2 — CID 87502433

About bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87502433) has the molecular formula C46H52Cl4Zr-2 and a molecular weight of 837.96 g/mol. Its IUPAC name is bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
• PubChem CID: 87502433
• Molecular Formula: C46H52Cl4Zr-2
• Molecular Weight: 837.96 g/mol
• Exact Mass: 834.19
• IUPAC Name: bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
• SMILES: CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)C1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C13H8Cl2.C12H19.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-9(2)10-6-7-11(8-10)12(3,4)5;;;/h7-13H,1-6H3;1-8H;7-10H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: KETIUXMLPLVBOS-UHFFFAOYSA-L
• XLogP: 8.03
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.96
LogP ≤ 5	8.03
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 bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?

The IUPAC name of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87502433) is bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

What is the SMILES notation for bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?

The canonical SMILES for bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)C1[C-]=CC(C(C)(C)C)=C1.Clc1ccc(C(=[Zr+2])c2ccc(Cl)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?

The InChIKey is KETIUXMLPLVBOS-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H8Cl2.C12H19.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;1-9(2)10-6-7-11(8-10)12(3,4)5;;;/h7-13H,1-6H3;1-8H;7-10H,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?

bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 837.96 g/mol, XLogP of 8.03, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87502433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).