Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)

C₄₀H₄₄SiZr — CID 158920886

About Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)

Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+) (PubChem CID 158920886) has the molecular formula C₄₀H₄₄SiZr and a molecular weight of 644.10 g/mol. Its IUPAC name is bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+).

Molecular Properties

• Compound Name: Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)
• PubChem CID: 158920886
• Molecular Formula: C₄₀H₄₄SiZr
• Molecular Weight: 644.10 g/mol
• Exact Mass: 642.23
• IUPAC Name: bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)
• SMILES: C[Si](C)=[Zr+2].Cc1cc2c(CCc3ccccc3)ccc(C)c2[cH-]1.Cc1cc2c(CCc3ccccc3)ccc(C)c2[cH-]1
• InChI: InChI=1S/2C19H19.C2H6Si.Zr/c2*1-14-12-18-15(2)8-10-17(19(18)13-14)11-9-16-6-4-3-5-7-16;1-3-2;/h2*3-8,10,12-13H,9,11H2,1-2H3;1-2H3;/q2*-1;;+2
• InChIKey: QLZAPMUPNHJZEJ-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.10
LogP ≤ 5	10.71
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(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)?

The IUPAC name of Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+) (CID 158920886) is bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+).

What is the SMILES notation for Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)?

The canonical SMILES for Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+) is C[Si](C)=[Zr+2].Cc1cc2c(CCc3ccccc3)ccc(C)c2[cH-]1.Cc1cc2c(CCc3ccccc3)ccc(C)c2[cH-]1.

What is the InChIKey of Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)?

The InChIKey is QLZAPMUPNHJZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19.C2H6Si.Zr/c2*1-14-12-18-15(2)8-10-17(19(18)13-14)11-9-16-6-4-3-5-7-16;1-3-2;/h2*3-8,10,12-13H,9,11H2,1-2H3;1-2H3;/q2*-1;;+2.

What are the key properties of Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+)?

Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+) has a molecular weight of 644.10 g/mol, XLogP of 10.71, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(2,7-dimethyl-4-(2-phenylethyl)-1H-inden-1-ide);dimethylsilylidenezirconium(2+) is sourced from PubChem (CID 158920886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158920886 — identifiers, structure, computed properties (public domain)

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