bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

C60H68Cl2SiZr-2 — CID 157343952

About bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 157343952) has the molecular formula C60H68Cl2SiZr-2 and a molecular weight of 979.42 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

• Compound Name: bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
• PubChem CID: 157343952
• Molecular Formula: C60H68Cl2SiZr-2
• Molecular Weight: 979.42 g/mol
• Exact Mass: 976.35
• IUPAC Name: bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
• SMILES: C[Si](C)=[Zr+2].Cc1cc(C)c(Cc2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)c(C)c1.Cc1cc(C)c(Cc2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)c(C)c1.[Cl-].[Cl-]
• InChI: InChI=1S/2C29H31.C2H6Si.2ClH.Zr/c2*1-19-14-20(2)27(21(3)15-19)17-22-16-24-8-7-9-26(28(24)18-22)23-10-12-25(13-11-23)29(4,5)6;1-3-2;;;/h2*7-16,18H,17H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
• InChIKey: PAKSSZLMBWHSBH-UHFFFAOYSA-L
• XLogP: 10.87
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.42
LogP ≤ 5	10.87
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-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?

The IUPAC name of bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 157343952) is bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

What is the SMILES notation for bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?

The canonical SMILES for bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is C[Si](C)=[Zr+2].Cc1cc(C)c(Cc2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)c(C)c1.Cc1cc(C)c(Cc2cc3c(-c4ccc(C(C)(C)C)cc4)cccc3[cH-]2)c(C)c1.[Cl-].[Cl-].

What is the InChIKey of bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?

The InChIKey is PAKSSZLMBWHSBH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C29H31.C2H6Si.2ClH.Zr/c2*1-19-14-20(2)27(21(3)15-19)17-22-16-24-8-7-9-26(28(24)18-22)23-10-12-25(13-11-23)29(4,5)6;1-3-2;;;/h2*7-16,18H,17H2,1-6H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.

What are the key properties of bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?

bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 979.42 g/mol, XLogP of 10.87, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 157343952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).