bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride

C42H48Cl2SiZr-2 — CID 158930778

About bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride

bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride (PubChem CID 158930778) has the molecular formula C42H48Cl2SiZr-2 and a molecular weight of 743.06 g/mol. Its IUPAC name is bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride.

Molecular Properties

• Compound Name: bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride
• PubChem CID: 158930778
• Molecular Formula: C42H48Cl2SiZr-2
• Molecular Weight: 743.06 g/mol
• Exact Mass: 740.20
• IUPAC Name: bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride
• SMILES: Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1ccc([Si](=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C14H14Si.2C14H17.2ClH.Zr/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;2*1-9(2)12-6-5-11(4)13-7-10(3)8-14(12)13;;;/h3-10H,1-2H3;2*5-9H,1-4H3;2*1H;/q;2*-1;;;+2/p-2
• InChIKey: IRRAIXKFGOBKSX-UHFFFAOYSA-L
• XLogP: 4.56
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	743.06
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride?

The IUPAC name of bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride (CID 158930778) is bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride.

What is the SMILES notation for bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride?

The canonical SMILES for bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride is Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1cc2c(C(C)C)ccc(C)c2[cH-]1.Cc1ccc([Si](=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].

What is the InChIKey of bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride?

The InChIKey is IRRAIXKFGOBKSX-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H14Si.2C14H17.2ClH.Zr/c1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14;2*1-9(2)12-6-5-11(4)13-7-10(3)8-14(12)13;;;/h3-10H,1-2H3;2*5-9H,1-4H3;2*1H;/q;2*-1;;;+2/p-2.

What are the key properties of bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride?

bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride has a molecular weight of 743.06 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-methylphenyl)silylidenezirconium(2+);bis(2,7-dimethyl-4-propan-2-yl-1H-inden-1-ide);dichloride is sourced from PubChem (CID 158930778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).