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

C10H15Zr+ — CID 22027344

IUPAC1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.[Zr+2]
InChIInChI=1S/C10H15.Zr/c1-7-6-10(4,5)9(3)8(7)2;/h1-5H3;/q-1;+2
InChIKeyPBSAJHAKGBGJDJ-UHFFFAOYSA-N
MW226.45 g/mol
LogP3.11
Rot. Bonds

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

1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+) (PubChem CID 22027344) has the molecular formula C10H15Zr+ and a molecular weight of 226.45 g/mol. Its IUPAC name is 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+).

Molecular Properties

Compound Name1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+)
PubChem CID22027344
Molecular FormulaC10H15Zr+
Molecular Weight226.45 g/mol
Exact Mass225.02
IUPAC Name1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+)
SMILESCC1=[C-]C(C)(C)C(C)=C1C.[Zr+2]
InChIInChI=1S/C10H15.Zr/c1-7-6-10(4,5)9(3)8(7)2;/h1-5H3;/q-1;+2
InChIKeyPBSAJHAKGBGJDJ-UHFFFAOYSA-N
XLogP3.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.45
LogP ≤ 53.11
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 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+)?
The IUPAC name of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+) (CID 22027344) is 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+).
What is the SMILES notation for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+)?
The canonical SMILES for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+) is CC1=[C-]C(C)(C)C(C)=C1C.[Zr+2].
What is the InChIKey of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+)?
The InChIKey is PBSAJHAKGBGJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15.Zr/c1-7-6-10(4,5)9(3)8(7)2;/h1-5H3;/q-1;+2.
What are the key properties of 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+)?
1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+) has a molecular weight of 226.45 g/mol, XLogP of 3.11, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(2+) is sourced from PubChem (CID 22027344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).