cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

C41H44Cl2Zr-2 — CID 87448125

About cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87448125) has the molecular formula C41H44Cl2Zr-2 and a molecular weight of 698.93 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 87448125
• Molecular Formula: C41H44Cl2Zr-2
• Molecular Weight: 698.93 g/mol
• Exact Mass: 696.19
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.CC(C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C33H33.C5H5.C3H6.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-2-4-5-3-1;1-3-2;;;/h7-21H,1-6H3;1-3H,4H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: CRTHQVSOUIORQE-UHFFFAOYSA-L
• XLogP: 5.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	5.70
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-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87448125) is cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.

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

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)(C)c1cc2c(cc1-c1ccccc1)[cH-]c1cc(-c3ccccc3)c(C(C)(C)C)cc12.CC(C)=[Zr+2].[C-]1=CC=CC1.[Cl-].[Cl-].

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

The InChIKey is CRTHQVSOUIORQE-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H33.C5H5.C3H6.2ClH.Zr/c1-32(2,3)30-20-26-24(18-28(30)22-13-9-7-10-14-22)17-25-19-29(23-15-11-8-12-16-23)31(21-27(25)26)33(4,5)6;1-2-4-5-3-1;1-3-2;;;/h7-21H,1-6H3;1-3H,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-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 698.93 g/mol, XLogP of 5.70, 2 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-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87448125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).