bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride

C42H46Cl2Zr-2 — CID 157264256

About bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride

bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride (PubChem CID 157264256) has the molecular formula C42H46Cl2Zr-2 and a molecular weight of 712.96 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride.

Molecular Properties

• Compound Name: bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride
• PubChem CID: 157264256
• Molecular Formula: C42H46Cl2Zr-2
• Molecular Weight: 712.96 g/mol
• Exact Mass: 710.20
• IUPAC Name: bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride
• SMILES: CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.C[c-]1cccc1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C21H25.C15H14.C6H7.2ClH.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-4-2-3-5-6;;;/h7,9-10,12-13H,11H2,1-6H3;3-10H,1-2H3;2-5H,1H3;2*1H;/q-1;;-1;;;+2/p-2
• InChIKey: BHCFAIAURIUUOT-UHFFFAOYSA-L
• XLogP: 4.79
• TPSA: 0.00 Ų
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.96
LogP ≤ 5	4.79
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+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride?

The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride (CID 157264256) is bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride.

What is the SMILES notation for bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride?

The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.C[c-]1cccc1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride?

The InChIKey is BHCFAIAURIUUOT-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H14.C6H7.2ClH.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;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-6-4-2-3-5-6;;;/h7,9-10,12-13H,11H2,1-6H3;3-10H,1-2H3;2-5H,1H3;2*1H;/q-1;;-1;;;+2/p-2.

What are the key properties of bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride?

bis(4-methylphenyl)methylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride has a molecular weight of 712.96 g/mol, XLogP of 4.79, 2 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+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;5-methylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 157264256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).