2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride

C33H33Cl2F3Zr-2 — CID 161020922

About 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride

2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride (PubChem CID 161020922) has the molecular formula C33H33Cl2F3Zr-2 and a molecular weight of 648.75 g/mol. Its IUPAC name is 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
• PubChem CID: 161020922
• Molecular Formula: C33H33Cl2F3Zr-2
• Molecular Weight: 648.75 g/mol
• Exact Mass: 646.10
• IUPAC Name: 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
• SMILES: CCc1[cH-]c(C)cc1C(C)(C)C.FC(F)(F)c1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
• InChI: InChI=1S/C13H9.C12H19.C8H5F3.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-6-2-4-7(5-3-6)8(9,10)11;;;/h1-5,7-8H,9H2;7-8H,6H2,1-5H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: VFZDACOKUMUXMP-UHFFFAOYSA-L
• XLogP: 3.04
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.75
LogP ≤ 5	3.04
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-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?

The IUPAC name of 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride (CID 161020922) is 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride.

What is the SMILES notation for 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?

The canonical SMILES for 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride is CCc1[cH-]c(C)cc1C(C)(C)C.FC(F)(F)c1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.

What is the InChIKey of 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?

The InChIKey is VFZDACOKUMUXMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H19.C8H5F3.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-6-2-4-7(5-3-6)8(9,10)11;;;/h1-5,7-8H,9H2;7-8H,6H2,1-5H3;1-5H;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?

2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride has a molecular weight of 648.75 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride is sourced from PubChem (CID 161020922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).