cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride

C43H46Cl4Zr-2 — CID 87249109

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride (PubChem CID 87249109) has the molecular formula C43H46Cl4Zr-2 and a molecular weight of 795.88 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride
• PubChem CID: 87249109
• Molecular Formula: C43H46Cl4Zr-2
• Molecular Weight: 795.88 g/mol
• Exact Mass: 792.14
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1cc2c(cc1-c1ccc(Cl)cc1)[cH-]c1cc(-c3ccc(Cl)cc3)c(C(C)(C)C)cc12.CCC(=[Zr+2])CC.[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C33H31Cl2.C5H5.C5H10.2ClH.Zr/c1-32(2,3)30-18-26-22(16-28(30)20-7-11-24(34)12-8-20)15-23-17-29(21-9-13-25(35)14-10-21)31(19-27(23)26)33(4,5)6;1-2-4-5-3-1;1-3-5-4-2;;;/h7-19H,1-6H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: FZJIQFMWHZTGHZ-UHFFFAOYSA-L
• XLogP: 7.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.88
LogP ≤ 5	7.79
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 cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride (CID 87249109) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride.

What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride?

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride is CC(C)(C)c1cc2c(cc1-c1ccc(Cl)cc1)[cH-]c1cc(-c3ccc(Cl)cc3)c(C(C)(C)C)cc12.CCC(=[Zr+2])CC.[C-]1=CC=CC1.[Cl-].[Cl-].

What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride?

The InChIKey is FZJIQFMWHZTGHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H31Cl2.C5H5.C5H10.2ClH.Zr/c1-32(2,3)30-18-26-22(16-28(30)20-7-11-24(34)12-8-20)15-23-17-29(21-9-13-25(35)14-10-21)31(19-27(23)26)33(4,5)6;1-2-4-5-3-1;1-3-5-4-2;;;/h7-19H,1-6H3;1-3H,4H2;3-4H2,1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride has a molecular weight of 795.88 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(4-chlorophenyl)-9H-fluoren-9-ide;pentan-3-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87249109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).