bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+)

C22H30Zr — CID 173275794

IUPACbis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+)
SMILESC1=CC2CCCCC[CH-]C2=C1.C1=CC2CCCCC[CH-]C2=C1.[Zr+2]
InChIInChI=1S/2C11H15.Zr/c2*1-2-4-7-11-9-5-8-10(11)6-3-1;/h2*5-6,8-9,11H,1-4,7H2;/q2*-1;+2
InChIKeyDSDZPONWIVWBPH-UHFFFAOYSA-N
MW385.71 g/mol
LogP6.53
Rot. Bonds

About bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+)

bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+) (PubChem CID 173275794) has the molecular formula C22H30Zr and a molecular weight of 385.71 g/mol. Its IUPAC name is bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+).

Molecular Properties

Compound Namebis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+)
PubChem CID173275794
Molecular FormulaC22H30Zr
Molecular Weight385.71 g/mol
Exact Mass384.14
IUPAC Namebis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+)
SMILESC1=CC2CCCCC[CH-]C2=C1.C1=CC2CCCCC[CH-]C2=C1.[Zr+2]
InChIInChI=1S/2C11H15.Zr/c2*1-2-4-7-11-9-5-8-10(11)6-3-1;/h2*5-6,8-9,11H,1-4,7H2;/q2*-1;+2
InChIKeyDSDZPONWIVWBPH-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.71
LogP ≤ 56.53
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(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+)?
The IUPAC name of bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+) (CID 173275794) is bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+).
What is the SMILES notation for bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+)?
The canonical SMILES for bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+) is C1=CC2CCCCC[CH-]C2=C1.C1=CC2CCCCC[CH-]C2=C1.[Zr+2].
What is the InChIKey of bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+)?
The InChIKey is DSDZPONWIVWBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H15.Zr/c2*1-2-4-7-11-9-5-8-10(11)6-3-1;/h2*5-6,8-9,11H,1-4,7H2;/q2*-1;+2.
What are the key properties of bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+)?
bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+) has a molecular weight of 385.71 g/mol, XLogP of 6.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5,6,7,8,9,9a-hexahydro-4H-cyclopenta[8]annulen-4-ide);zirconium(2+) is sourced from PubChem (CID 173275794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).