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

C15H20Cl3SiZr — CID 18944796

IUPACchloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride
SMILESC[Si](C)(Cl)CCCC1=C(C2=[C-]CC=C2)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C15H20ClSi.2ClH.Zr/c1-17(2,16)12-6-10-14-9-5-11-15(14)13-7-3-4-8-13;;;/h3,5,7,9H,4,6,10-12H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyFTPBBSCWXDQZHQ-UHFFFAOYSA-L
MW425.99 g/mol
LogP-0.84
Rot. Bonds5

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

chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride (PubChem CID 18944796) has the molecular formula C15H20Cl3SiZr and a molecular weight of 425.99 g/mol. Its IUPAC name is chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride.

Molecular Properties

Compound Namechloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride
PubChem CID18944796
Molecular FormulaC15H20Cl3SiZr
Molecular Weight425.99 g/mol
Exact Mass422.94
IUPAC Namechloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride
SMILESC[Si](C)(Cl)CCCC1=C(C2=[C-]CC=C2)CC=C1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C15H20ClSi.2ClH.Zr/c1-17(2,16)12-6-10-14-9-5-11-15(14)13-7-3-4-8-13;;;/h3,5,7,9H,4,6,10-12H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyFTPBBSCWXDQZHQ-UHFFFAOYSA-L
XLogP-0.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 5-0.84
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-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride?
The IUPAC name of chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride (CID 18944796) is chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride is C[Si](C)(Cl)CCCC1=C(C2=[C-]CC=C2)CC=C1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride?
The InChIKey is FTPBBSCWXDQZHQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H20ClSi.2ClH.Zr/c1-17(2,16)12-6-10-14-9-5-11-15(14)13-7-3-4-8-13;;;/h3,5,7,9H,4,6,10-12H2,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride?
chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride has a molecular weight of 425.99 g/mol, XLogP of -0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[3-(2-cyclopenta-1,4-dien-1-ylcyclopenta-1,4-dien-1-yl)propyl]-dimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 18944796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).