1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride

C21H36Cl2OSiZr — CID 87936354

About 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride

1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride (PubChem CID 87936354) has the molecular formula C21H36Cl2OSiZr and a molecular weight of 494.73 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride.

Molecular Properties

• Compound Name: 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride
• PubChem CID: 87936354
• Molecular Formula: C21H36Cl2OSiZr
• Molecular Weight: 494.73 g/mol
• Exact Mass: 492.10
• IUPAC Name: 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride
• SMILES: CC1=[C-]C(C)(C)C(C)=C1C.CCC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[Zr+2]
• InChI: InChI=1S/C11H19OSi.C10H15.2ClH.Zr/c1-5-11(12-13(2,3)4)10-8-6-7-9-10;1-7-6-10(4,5)9(3)8(7)2;;;/h6,8,11H,5,7H2,1-4H3;1-5H3;2*1H;/q2*-1;;;+2
• InChIKey: KMRGAOVLLJVGIX-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.73
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?

The IUPAC name of 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride (CID 87936354) is 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride.

What is the SMILES notation for 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?

The canonical SMILES for 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride is CC1=[C-]C(C)(C)C(C)=C1C.CCC(O[Si](C)(C)C)C1=[C-]CC=C1.Cl.Cl.[Zr+2].

What is the InChIKey of 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?

The InChIKey is KMRGAOVLLJVGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19OSi.C10H15.2ClH.Zr/c1-5-11(12-13(2,3)4)10-8-6-7-9-10;1-7-6-10(4,5)9(3)8(7)2;;;/h6,8,11H,5,7H2,1-4H3;1-5H3;2*1H;/q2*-1;;;+2.

What are the key properties of 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride?

1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride has a molecular weight of 494.73 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopenta-1,4-dien-1-ylpropoxy(trimethyl)silane;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+);dihydrochloride is sourced from PubChem (CID 87936354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).