bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+)

C12H16Zr — CID 159943507

IUPACbis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+)
SMILESC=C.[C-]1=CC=CC1.[C-]1=CC=CC1.[H-].[H-].[Zr+4]
InChIInChI=1S/2C5H5.C2H4.Zr.2H/c2*1-2-4-5-3-1;1-2;;;/h2*1-3H,4H2;1-2H2;;;/q2*-1;;+4;2*-1
InChIKeyFQNQQKIYSRFURU-UHFFFAOYSA-N
MW251.48 g/mol
LogP3.64
Rot. Bonds

About bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+)

bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+) (PubChem CID 159943507) has the molecular formula C12H16Zr and a molecular weight of 251.48 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+)
PubChem CID159943507
Molecular FormulaC12H16Zr
Molecular Weight251.48 g/mol
Exact Mass250.03
IUPAC Namebis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+)
SMILESC=C.[C-]1=CC=CC1.[C-]1=CC=CC1.[H-].[H-].[Zr+4]
InChIInChI=1S/2C5H5.C2H4.Zr.2H/c2*1-2-4-5-3-1;1-2;;;/h2*1-3H,4H2;1-2H2;;;/q2*-1;;+4;2*-1
InChIKeyFQNQQKIYSRFURU-UHFFFAOYSA-N
XLogP3.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 173316209
bis(cyclopenta-1,3-diene);hydride;titanium(4+);bromide
CID 19821504
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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+)?
The IUPAC name of bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+) (CID 159943507) is bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+) is C=C.[C-]1=CC=CC1.[C-]1=CC=CC1.[H-].[H-].[Zr+4].
What is the InChIKey of bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+)?
The InChIKey is FQNQQKIYSRFURU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.C2H4.Zr.2H/c2*1-2-4-5-3-1;1-2;;;/h2*1-3H,4H2;1-2H2;;;/q2*-1;;+4;2*-1.
What are the key properties of bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+)?
bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+) has a molecular weight of 251.48 g/mol, XLogP of 3.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);ethene;hydride;zirconium(4+) is sourced from PubChem (CID 159943507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).