bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride

C30H36Cl2SiZr-2 — CID 88592670

IUPACbis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=[Si](c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10Si.2C9H13.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-9(2,3)8-6-4-5-7-8;;;/h1-10H;2*4,6H,5H2,1-3H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyHLVUFEACOLFQQC-UHFFFAOYSA-L
MW586.83 g/mol
LogP0.79
Rot. Bonds2

About bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride

bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride (PubChem CID 88592670) has the molecular formula C30H36Cl2SiZr-2 and a molecular weight of 586.83 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride
PubChem CID88592670
Molecular FormulaC30H36Cl2SiZr-2
Molecular Weight586.83 g/mol
Exact Mass584.10
IUPAC Namebis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=[Si](c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10Si.2C9H13.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-9(2,3)8-6-4-5-7-8;;;/h1-10H;2*4,6H,5H2,1-3H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyHLVUFEACOLFQQC-UHFFFAOYSA-L
XLogP0.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.83
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride (CID 88592670) is bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride is CC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Zr+2]=[Si](c1ccccc1)c1ccccc1.
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride?
The InChIKey is HLVUFEACOLFQQC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H10Si.2C9H13.2ClH.Zr/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-9(2,3)8-6-4-5-7-8;;;/h1-10H;2*4,6H,5H2,1-3H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride?
bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride has a molecular weight of 586.83 g/mol, XLogP of 0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclopenta-1,3-diene);diphenylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 88592670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).