bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)

C28H22Zr — CID 161036127

IUPACbis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)
SMILESC1=CC(c2ccc[cH-]2)c2ccccc21.C1=CC(c2ccc[cH-]2)c2ccccc21.[Zr+2]
InChIInChI=1S/2C14H11.Zr/c2*1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)14;/h2*1-10,14H;/q2*-1;+2
InChIKeyUAGSWZGMVQXQKB-UHFFFAOYSA-N
MW449.71 g/mol
LogP7.13
Rot. Bonds2

About bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)

bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+) (PubChem CID 161036127) has the molecular formula C28H22Zr and a molecular weight of 449.71 g/mol. Its IUPAC name is bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+).

Molecular Properties

Compound Namebis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)
PubChem CID161036127
Molecular FormulaC28H22Zr
Molecular Weight449.71 g/mol
Exact Mass448.08
IUPAC Namebis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)
SMILESC1=CC(c2ccc[cH-]2)c2ccccc21.C1=CC(c2ccc[cH-]2)c2ccccc21.[Zr+2]
InChIInChI=1S/2C14H11.Zr/c2*1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)14;/h2*1-10,14H;/q2*-1;+2
InChIKeyUAGSWZGMVQXQKB-UHFFFAOYSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.71
LogP ≤ 57.13
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-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)?
The IUPAC name of bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+) (CID 161036127) is bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+).
What is the SMILES notation for bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)?
The canonical SMILES for bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+) is C1=CC(c2ccc[cH-]2)c2ccccc21.C1=CC(c2ccc[cH-]2)c2ccccc21.[Zr+2].
What is the InChIKey of bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)?
The InChIKey is UAGSWZGMVQXQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11.Zr/c2*1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)14;/h2*1-10,14H;/q2*-1;+2.
What are the key properties of bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+)?
bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+) has a molecular weight of 449.71 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclopenta-1,3-dien-1-yl-1H-indene);zirconium(2+) is sourced from PubChem (CID 161036127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).