3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

C41H40Cl2Zr-2 — CID 87448809

About 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride

3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (PubChem CID 87448809) has the molecular formula C41H40Cl2Zr-2 and a molecular weight of 694.90 g/mol. Its IUPAC name is 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 87448809
• Molecular Formula: C41H40Cl2Zr-2
• Molecular Weight: 694.90 g/mol
• Exact Mass: 692.16
• IUPAC Name: 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
• SMILES: C=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H13.C15H14.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-9(2,3)8-6-4-5-7-8;;;/h3-11H,1-2H2;1-6,8-11H,12-13H2;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: NLDOUHNTKOXHTG-UHFFFAOYSA-L
• XLogP: 4.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	4.92
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 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride (CID 87448809) is 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is C=Cc1ccc2[cH-]c3ccc(C=C)cc3c2c1.CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

The InChIKey is NLDOUHNTKOXHTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H13.C15H14.C9H13.2ClH.Zr/c1-3-12-5-7-14-11-15-8-6-13(4-2)10-17(15)16(14)9-12;1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;1-9(2,3)8-6-4-5-7-8;;;/h3-11H,1-2H2;1-6,8-11H,12-13H2;6-7H,4H2,1-3H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride?

3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride has a molecular weight of 694.90 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butylcyclopenta-1,3-diene;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87448809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).