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

C20H30ClZr- — CID 18916144

IUPACbis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Zr+2]
InChIInChI=1S/2C10H15.ClH.Zr/c2*1-7-6-10(4,5)9(3)8(7)2;;/h2*1-5H3;1H;/q2*-1;;+2/p-1
InChIKeyQYAAXUWZKPKGKY-UHFFFAOYSA-M
MW397.14 g/mol
LogP3.23
Rot. Bonds

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

bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride (PubChem CID 18916144) has the molecular formula C20H30ClZr- and a molecular weight of 397.14 g/mol. Its IUPAC name is bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride.

Molecular Properties

Compound Namebis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride
PubChem CID18916144
Molecular FormulaC20H30ClZr-
Molecular Weight397.14 g/mol
Exact Mass395.11
IUPAC Namebis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Zr+2]
InChIInChI=1S/2C10H15.ClH.Zr/c2*1-7-6-10(4,5)9(3)8(7)2;;/h2*1-5H3;1H;/q2*-1;;+2/p-1
InChIKeyQYAAXUWZKPKGKY-UHFFFAOYSA-M
XLogP3.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.14
LogP ≤ 53.23
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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Related Compounds

1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+)
CID 22027344
1,2,3,5,5-pentamethylcyclopenta-1,3-diene;vanadium(2+);dichloride
CID 18368708
hydride;bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+)
CID 173113537
hafnium(4+);1,2,3,5,5-pentamethylcyclopenta-1,3-diene;trichloride
CID 22325425
bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(3+);trichloride
CID 173293716
hafnium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
CID 87710509
bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);vanadium(2+);chloride
CID 18368655
1,2,3,5,5-pentamethylcyclopenta-1,3-diene;vanadium
CID 173203726
bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);thorium(2+)
CID 173316501
hafnium(4+);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene)
CID 22023527
bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);titanium(2+)
CID 22023607
hafnium(4+);bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);dibromide
CID 21266938

Frequently Asked Questions

What is the IUPAC name of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride?
The IUPAC name of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride (CID 18916144) is bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride.
What is the SMILES notation for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride?
The canonical SMILES for bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride is CC1=[C-]C(C)(C)C(C)=C1C.CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Zr+2].
What is the InChIKey of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride?
The InChIKey is QYAAXUWZKPKGKY-UHFFFAOYSA-M. The full InChI is InChI=1S/2C10H15.ClH.Zr/c2*1-7-6-10(4,5)9(3)8(7)2;;/h2*1-5H3;1H;/q2*-1;;+2/p-1.
What are the key properties of bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride?
bis(1,2,3,5,5-pentamethylcyclopenta-1,3-diene);zirconium(2+);chloride has a molecular weight of 397.14 g/mol, XLogP of 3.23, 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(2+);chloride is sourced from PubChem (CID 18916144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).