1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)

C22H20Zr — CID 158996763

IUPAC1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.2C5H5.Zr/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-4-5-3-1;/h1-10H;2*1-3H,4H2;/q;2*-1;+2
InChIKeyUCIDSHILXYGDEP-UHFFFAOYSA-N
MW375.63 g/mol
LogP5.96
Rot. Bonds1

About 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)

1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+) (PubChem CID 158996763) has the molecular formula C22H20Zr and a molecular weight of 375.63 g/mol. Its IUPAC name is 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Name1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)
PubChem CID158996763
Molecular FormulaC22H20Zr
Molecular Weight375.63 g/mol
Exact Mass374.06
IUPAC Name1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C12H10.2C5H5.Zr/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-4-5-3-1;/h1-10H;2*1-3H,4H2;/q;2*-1;+2
InChIKeyUCIDSHILXYGDEP-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.63
LogP ≤ 55.96
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 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+) (CID 158996763) is 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+) is [C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is UCIDSHILXYGDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.2C5H5.Zr/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-4-5-3-1;/h1-10H;2*1-3H,4H2;/q;2*-1;+2.
What are the key properties of 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+)?
1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 375.63 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;bis(cyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 158996763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).