2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride

C34H35Cl2F3Zr-2 — CID 87694188

About 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride

2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride (PubChem CID 87694188) has the molecular formula C34H35Cl2F3Zr-2 and a molecular weight of 662.78 g/mol. Its IUPAC name is 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
• PubChem CID: 87694188
• Molecular Formula: C34H35Cl2F3Zr-2
• Molecular Weight: 662.78 g/mol
• Exact Mass: 660.11
• IUPAC Name: 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
• SMILES: CCC1=[C-]C(CC)C=C1C(C)(C)C.FC(F)(F)c1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
• InChI: InChI=1S/C13H9.C13H21.C8H5F3.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-6-2-4-7(5-3-6)8(9,10)11;;;/h1-5,7-8H,9H2;9-10H,6-7H2,1-5H3;1-5H;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: YOYCXUUKLCNDAK-UHFFFAOYSA-L
• XLogP: 3.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	3.61
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-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?

The IUPAC name of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride (CID 87694188) is 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride.

What is the SMILES notation for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?

The canonical SMILES for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride is CCC1=[C-]C(CC)C=C1C(C)(C)C.FC(F)(F)c1ccc(C=[Zr+2])cc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.

What is the InChIKey of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?

The InChIKey is YOYCXUUKLCNDAK-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H21.C8H5F3.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-6-2-4-7(5-3-6)8(9,10)11;;;/h1-5,7-8H,9H2;9-10H,6-7H2,1-5H3;1-5H;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride?

2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride has a molecular weight of 662.78 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride is sourced from PubChem (CID 87694188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).