(5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride

C15H27Cl2SiZr — CID 173236502

IUPAC(5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride
SMILESCC1=[C-]C(C(C)(C)C)(C(C)(C)C)C([SiH3])=C1C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C15H27Si.2ClH.Zr/c1-10-9-15(13(3,4)5,14(6,7)8)12(16)11(10)2;;;/h1-8,16H3;2*1H;/q-1;;;+3/p-2
InChIKeyRKDMIPMMJXGXGL-UHFFFAOYSA-L
MW397.60 g/mol
LogP-2.53
Rot. Bonds

About (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride

(5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride (PubChem CID 173236502) has the molecular formula C15H27Cl2SiZr and a molecular weight of 397.60 g/mol. Its IUPAC name is (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride.

Molecular Properties

Compound Name(5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride
PubChem CID173236502
Molecular FormulaC15H27Cl2SiZr
Molecular Weight397.60 g/mol
Exact Mass395.03
IUPAC Name(5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride
SMILESCC1=[C-]C(C(C)(C)C)(C(C)(C)C)C([SiH3])=C1C.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C15H27Si.2ClH.Zr/c1-10-9-15(13(3,4)5,14(6,7)8)12(16)11(10)2;;;/h1-8,16H3;2*1H;/q-1;;;+3/p-2
InChIKeyRKDMIPMMJXGXGL-UHFFFAOYSA-L
XLogP-2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.60
LogP ≤ 5-2.53
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 (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride?
The IUPAC name of (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride (CID 173236502) is (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride.
What is the SMILES notation for (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride?
The canonical SMILES for (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride is CC1=[C-]C(C(C)(C)C)(C(C)(C)C)C([SiH3])=C1C.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride?
The InChIKey is RKDMIPMMJXGXGL-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H27Si.2ClH.Zr/c1-10-9-15(13(3,4)5,14(6,7)8)12(16)11(10)2;;;/h1-8,16H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride?
(5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride has a molecular weight of 397.60 g/mol, XLogP of -2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-ditert-butyl-2,3-dimethylcyclopenta-1,3-dien-1-yl)silane;zirconium(3+);dichloride is sourced from PubChem (CID 173236502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).