benzene;bis(cyclopenta-1,3-diene);zirconium(3+)

C16H15Zr — CID 154428676

IUPACbenzene;bis(cyclopenta-1,3-diene);zirconium(3+)
SMILES[Zr+3].[c-]1ccccc1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C6H5.2C5H5.Zr/c1-2-4-6-5-3-1;2*1-2-4-5-3-1;/h1-5H;2*1-5H;/q3*-1;+3
InChIKeyXLGDLPONAGTJFG-UHFFFAOYSA-N
MW298.52 g/mol
LogP4.30
Rot. Bonds

About benzene;bis(cyclopenta-1,3-diene);zirconium(3+)

benzene;bis(cyclopenta-1,3-diene);zirconium(3+) (PubChem CID 154428676) has the molecular formula C16H15Zr and a molecular weight of 298.52 g/mol. Its IUPAC name is benzene;bis(cyclopenta-1,3-diene);zirconium(3+).

Molecular Properties

Compound Namebenzene;bis(cyclopenta-1,3-diene);zirconium(3+)
PubChem CID154428676
Molecular FormulaC16H15Zr
Molecular Weight298.52 g/mol
Exact Mass297.02
IUPAC Namebenzene;bis(cyclopenta-1,3-diene);zirconium(3+)
SMILES[Zr+3].[c-]1ccccc1.c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/C6H5.2C5H5.Zr/c1-2-4-6-5-3-1;2*1-2-4-5-3-1;/h1-5H;2*1-5H;/q3*-1;+3
InChIKeyXLGDLPONAGTJFG-UHFFFAOYSA-N
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 54.30
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;bis(cyclopenta-1,3-diene);zirconium(3+)?
The IUPAC name of benzene;bis(cyclopenta-1,3-diene);zirconium(3+) (CID 154428676) is benzene;bis(cyclopenta-1,3-diene);zirconium(3+).
What is the SMILES notation for benzene;bis(cyclopenta-1,3-diene);zirconium(3+)?
The canonical SMILES for benzene;bis(cyclopenta-1,3-diene);zirconium(3+) is [Zr+3].[c-]1ccccc1.c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of benzene;bis(cyclopenta-1,3-diene);zirconium(3+)?
The InChIKey is XLGDLPONAGTJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5.2C5H5.Zr/c1-2-4-6-5-3-1;2*1-2-4-5-3-1;/h1-5H;2*1-5H;/q3*-1;+3.
What are the key properties of benzene;bis(cyclopenta-1,3-diene);zirconium(3+)?
benzene;bis(cyclopenta-1,3-diene);zirconium(3+) has a molecular weight of 298.52 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(cyclopenta-1,3-diene);zirconium(3+) is sourced from PubChem (CID 154428676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).