1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

C39H50Cl2Zr-2 — CID 87140772

About 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride

1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87140772) has the molecular formula C39H50Cl2Zr-2 and a molecular weight of 680.96 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
• PubChem CID: 87140772
• Molecular Formula: C39H50Cl2Zr-2
• Molecular Weight: 680.96 g/mol
• Exact Mass: 678.23
• IUPAC Name: 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)=[Zr+2].[C-]1=C(C23CC4CC(CC(C4)C2)C3)C=CC1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C15H19.C3H6.2ClH.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;1-2-4-14(3-1)15-8-11-5-12(9-15)7-13(6-11)10-15;1-3-2;;;/h7-13H,1-6H3;1,3,11-13H,2,5-10H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: BBHURCZIDWLVOB-UHFFFAOYSA-L
• XLogP: 4.95
• TPSA: 0.00 Ų
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.96
LogP ≤ 5	4.95
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 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

The IUPAC name of 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride (CID 87140772) is 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride.

What is the SMILES notation for 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

The canonical SMILES for 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CC(C)=[Zr+2].[C-]1=C(C23CC4CC(CC(C4)C2)C3)C=CC1.[Cl-].[Cl-].

What is the InChIKey of 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

The InChIKey is BBHURCZIDWLVOB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H19.C3H6.2ClH.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;1-2-4-14(3-1)15-8-11-5-12(9-15)7-13(6-11)10-15;1-3-2;;;/h7-13H,1-6H3;1,3,11-13H,2,5-10H2;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride?

1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 680.96 g/mol, XLogP of 4.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopenta-1,4-dien-1-yladamantane;3,6-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87140772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).