Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

C₄₃H₄₈Cl₂Zr-2 — CID 159860332

About Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride

Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 159860332) has the molecular formula C₄₃H₄₈Cl₂Zr-2 and a molecular weight of 726.99 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

• Compound Name: Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• PubChem CID: 159860332
• Molecular Formula: C₄₃H₄₈Cl₂Zr-2
• Molecular Weight: 726.99 g/mol
• Exact Mass: 724.22
• IUPAC Name: bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
• SMILES: CCCCc1cc(C(C)(C)C)c[cH-]1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C15H13.C15H14.C13H21.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h3-7H,9H2,1-2H3;3-10H,1-2H3;8-10H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: YLCOUJKNFSWDLO-UHFFFAOYSA-L
• XLogP: 5.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.99
LogP ≤ 5	5.15
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-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The IUPAC name of Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride (CID 159860332) is bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride.

What is the SMILES notation for Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The canonical SMILES for Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is CCCCc1cc(C(C)(C)C)c[cH-]1.Cc1[c-]c2c(cc1)-c1ccc(C)cc1C2.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

The InChIKey is YLCOUJKNFSWDLO-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13.C15H14.C13H21.2ClH.Zr/c1-10-3-5-14-12(7-10)9-13-8-11(2)4-6-15(13)14;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-5-6-7-11-8-9-12(10-11)13(2,3)4;;;/h3-7H,9H2,1-2H3;3-10H,1-2H3;8-10H,5-7H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride?

Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 726.99 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(4-methylphenyl)methylidenezirconium(2+);1-butyl-3-tert-butylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 159860332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159860332 — identifiers, structure, computed properties (public domain)

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