chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride

C14H18Cl3SiZr — CID 18944798

IUPACchloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride
SMILESC[Si](C)(Cl)CCC1=C(C2=[C-]CC=C2)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H18ClSi.2ClH.Zr/c1-16(2,15)11-10-13-8-5-9-14(13)12-6-3-4-7-12;;;/h3,5-6,8H,4,9-11H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyTWFHIQORMMAXAR-UHFFFAOYSA-L
MW411.97 g/mol
LogP-1.23
Rot. Bonds4

About chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride

chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride (PubChem CID 18944798) has the molecular formula C14H18Cl3SiZr and a molecular weight of 411.97 g/mol. Its IUPAC name is chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride.

Molecular Properties

Compound Namechloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride
PubChem CID18944798
Molecular FormulaC14H18Cl3SiZr
Molecular Weight411.97 g/mol
Exact Mass408.93
IUPAC Namechloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride
SMILESC[Si](C)(Cl)CCC1=C(C2=[C-]CC=C2)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H18ClSi.2ClH.Zr/c1-16(2,15)11-10-13-8-5-9-14(13)12-6-3-4-7-12;;;/h3,5-6,8H,4,9-11H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyTWFHIQORMMAXAR-UHFFFAOYSA-L
XLogP-1.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.97
LogP ≤ 5-1.23
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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride?
The IUPAC name of chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride (CID 18944798) is chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride is C[Si](C)(Cl)CCC1=C(C2=[C-]CC=C2)CC=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride?
The InChIKey is TWFHIQORMMAXAR-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H18ClSi.2ClH.Zr/c1-16(2,15)11-10-13-8-5-9-14(13)12-6-3-4-7-12;;;/h3,5-6,8H,4,9-11H2,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride?
chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride has a molecular weight of 411.97 g/mol, XLogP of -1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[2-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)ethyl]-dimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 18944798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).