tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride

C66H68Cl2Si2Zr2-2 — CID 21261189

About tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride

tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride (PubChem CID 21261189) has the molecular formula C66H68Cl2Si2Zr2-2 and a molecular weight of 1170.80 g/mol. Its IUPAC name is tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride.

Molecular Properties

• Compound Name: tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
• PubChem CID: 21261189
• Molecular Formula: C66H68Cl2Si2Zr2-2
• Molecular Weight: 1170.80 g/mol
• Exact Mass: 1166.23
• IUPAC Name: tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
• SMILES: CC1=[C-]C(C)C=C1c1ccccc1.CC1=[C-]C(C)C=C1c1ccccc1.CC1=[C-]C(C)C=C1c1ccccc1.CC1=[C-]C(C)C=C1c1ccccc1.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/4C13H13.2C7H8Si.2ClH.2Zr/c4*1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;2*1-8-7-5-3-2-4-6-7;;;;/h4*3-7,9-10H,1-2H3;2*2-6H,1H3;2*1H;;/q4*-1;;;;;2*+2/p-2
• InChIKey: LOFJEVSCGVVLFY-UHFFFAOYSA-L
• XLogP: 10.01
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.80
LogP ≤ 5	10.01
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 tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride?

The IUPAC name of tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride (CID 21261189) is tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride.

What is the SMILES notation for tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride?

The canonical SMILES for tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride is CC1=[C-]C(C)C=C1c1ccccc1.CC1=[C-]C(C)C=C1c1ccccc1.CC1=[C-]C(C)C=C1c1ccccc1.CC1=[C-]C(C)C=C1c1ccccc1.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.[Cl-].[Cl-].

What is the InChIKey of tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride?

The InChIKey is LOFJEVSCGVVLFY-UHFFFAOYSA-L. The full InChI is InChI=1S/4C13H13.2C7H8Si.2ClH.2Zr/c4*1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;2*1-8-7-5-3-2-4-6-7;;;;/h4*3-7,9-10H,1-2H3;2*2-6H,1H3;2*1H;;/q4*-1;;;;;2*+2/p-2.

What are the key properties of tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride?

tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride has a molecular weight of 1170.80 g/mol, XLogP of 10.01, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride is sourced from PubChem (CID 21261189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).