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

C41H44Cl2Zr-2 — CID 87102132

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

cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (PubChem CID 87102132) 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-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 87102132
• Molecular Formula: C41H44Cl2Zr-2
• Molecular Weight: 698.93 g/mol
• Exact Mass: 696.19
• IUPAC Name: cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H25.C15H14.C5H5.2ClH.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: OAZAWVBJTGJFBZ-UHFFFAOYSA-L
• XLogP: 4.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.93
LogP ≤ 5	4.81
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-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (CID 87102132) is cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

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

The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.

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

The InChIKey is OAZAWVBJTGJFBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H14.C5H5.2ClH.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;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-6,8-11H,12-13H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.

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

cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride has a molecular weight of 698.93 g/mol, XLogP of 4.81, 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-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87102132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).