bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)

C16H22Zr — CID 18431337

IUPACbis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCC1=[C-]CC(C)=C1C.CC1=[C-]CC(C)=C1C.[Zr+2]
InChIInChI=1S/2C8H11.Zr/c2*1-6-4-5-7(2)8(6)3;/h2*4H2,1-3H3;/q2*-1;+2
InChIKeyBTWRXLMBFSFJKB-UHFFFAOYSA-N
MW305.58 g/mol
LogP4.95
Rot. Bonds

About bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)

bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 18431337) has the molecular formula C16H22Zr and a molecular weight of 305.58 g/mol. Its IUPAC name is bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID18431337
Molecular FormulaC16H22Zr
Molecular Weight305.58 g/mol
Exact Mass304.08
IUPAC Namebis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)
SMILESCC1=[C-]CC(C)=C1C.CC1=[C-]CC(C)=C1C.[Zr+2]
InChIInChI=1S/2C8H11.Zr/c2*1-6-4-5-7(2)8(6)3;/h2*4H2,1-3H3;/q2*-1;+2
InChIKeyBTWRXLMBFSFJKB-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.58
LogP ≤ 54.95
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-trimethylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+) (CID 18431337) is bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+) is CC1=[C-]CC(C)=C1C.CC1=[C-]CC(C)=C1C.[Zr+2].
What is the InChIKey of bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is BTWRXLMBFSFJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H11.Zr/c2*1-6-4-5-7(2)8(6)3;/h2*4H2,1-3H3;/q2*-1;+2.
What are the key properties of bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+)?
bis(1,2,3-trimethylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 305.58 g/mol, XLogP of 4.95, 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-trimethylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 18431337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).