bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride

C40H40Cl4Zr-4 — CID 87465198

About bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride

bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (PubChem CID 87465198) has the molecular formula C40H40Cl4Zr-4 and a molecular weight of 753.80 g/mol. Its IUPAC name is bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.

Molecular Properties

• Compound Name: bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
• PubChem CID: 87465198
• Molecular Formula: C40H40Cl4Zr-4
• Molecular Weight: 753.80 g/mol
• Exact Mass: 750.10
• IUPAC Name: bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
• SMILES: CCC1=[C-]C(CC)C=C1C(C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
• InChI: InChI=1S/C13H9.C13H21.2C7H5Cl.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;2*1-6-2-4-7(8)5-3-6;;;/h1-9H;9-10H,6-7H2,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2
• InChIKey: CENMSJIFYHOPNN-UHFFFAOYSA-L
• XLogP: 5.93
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.80
LogP ≤ 5	5.93
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 bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?

The IUPAC name of bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (CID 87465198) is bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.

What is the SMILES notation for bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?

The canonical SMILES for bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is CCC1=[C-]C(CC)C=C1C(C)(C)C.Clc1ccc(C=[Zr]=Cc2ccc(Cl)cc2)cc1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12.

What is the InChIKey of bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?

The InChIKey is CENMSJIFYHOPNN-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H21.2C7H5Cl.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;2*1-6-2-4-7(8)5-3-6;;;/h1-9H;9-10H,6-7H2,1-5H3;2*1-5H;2*1H;/q2*-1;;;;;/p-2.

What are the key properties of bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?

bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride has a molecular weight of 753.80 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87465198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).