2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride

C42H54Cl2Zr-2 — CID 87466941

About 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride

2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride (PubChem CID 87466941) has the molecular formula C42H54Cl2Zr-2 and a molecular weight of 721.02 g/mol. Its IUPAC name is 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride
• PubChem CID: 87466941
• Molecular Formula: C42H54Cl2Zr-2
• Molecular Weight: 721.02 g/mol
• Exact Mass: 718.27
• IUPAC Name: 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC(=[Zr+2])c1ccccc1.CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C12H19.C9H10.2ClH.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;1-6-10-7-9(2)8-11(10)12(3,4)5;1-2-6-9-7-4-3-5-8-9;;;/h7,9-10,12-13H,11H2,1-6H3;8-9H,6H2,1-5H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: YUTHQGFTCDGXMX-UHFFFAOYSA-L
• XLogP: 5.57
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.02
LogP ≤ 5	5.57
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 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride?

The IUPAC name of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride (CID 87466941) is 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride.

What is the SMILES notation for 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride?

The canonical SMILES for 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC(=[Zr+2])c1ccccc1.CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].

What is the InChIKey of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride?

The InChIKey is YUTHQGFTCDGXMX-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C12H19.C9H10.2ClH.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;1-6-10-7-9(2)8-11(10)12(3,4)5;1-2-6-9-7-4-3-5-8-9;;;/h7,9-10,12-13H,11H2,1-6H3;8-9H,6H2,1-5H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride?

2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride has a molecular weight of 721.02 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride is sourced from PubChem (CID 87466941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).