bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride

C20H30Cl3Zr-2 — CID 173293716

IUPACbis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/2C10H15.3ClH.Zr/c2*1-7-6-10(4,5)9(3)8(7)2;;;;/h2*1-5H3;3*1H;/q2*-1;;;;+3/p-3
InChIKeyBKHQDAUDHITJEE-UHFFFAOYSA-K
MW468.04 g/mol
LogP-2.77
Rot. Bonds

About bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride

bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride (PubChem CID 173293716) has the molecular formula C20H30Cl3Zr-2 and a molecular weight of 468.04 g/mol. Its IUPAC name is bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride.

Molecular Properties

Compound Namebis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride
PubChem CID173293716
Molecular FormulaC20H30Cl3Zr-2
Molecular Weight468.04 g/mol
Exact Mass465.05
IUPAC Namebis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/2C10H15.3ClH.Zr/c2*1-7-6-10(4,5)9(3)8(7)2;;;;/h2*1-5H3;3*1H;/q2*-1;;;;+3/p-3
InChIKeyBKHQDAUDHITJEE-UHFFFAOYSA-K
XLogP-2.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.04
LogP ≤ 5-2.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride?
The IUPAC name of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride (CID 173293716) is bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride.
What is the SMILES notation for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride?
The canonical SMILES for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride is CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Zr+3].
What is the InChIKey of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride?
The InChIKey is BKHQDAUDHITJEE-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H15.3ClH.Zr/c2*1-7-6-10(4,5)9(3)8(7)2;;;;/h2*1-5H3;3*1H;/q2*-1;;;;+3/p-3.
What are the key properties of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride?
bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride has a molecular weight of 468.04 g/mol, XLogP of -2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride is sourced from PubChem (CID 173293716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).