bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride

C18H18Cl2Zr-2 — CID 87106780

IUPACbis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C8H8.2C5H5.2ClH.Zr/c1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;;;/h3-7H,1H3;2*1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyVZUCMKAUHVCMRG-UHFFFAOYSA-L
MW396.47 g/mol
LogP-1.61
Rot. Bonds1

About bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride

bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride (PubChem CID 87106780) has the molecular formula C18H18Cl2Zr-2 and a molecular weight of 396.47 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
PubChem CID87106780
Molecular FormulaC18H18Cl2Zr-2
Molecular Weight396.47 g/mol
Exact Mass393.98
IUPAC Namebis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C8H8.2C5H5.2ClH.Zr/c1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;;;/h3-7H,1H3;2*1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2
InChIKeyVZUCMKAUHVCMRG-UHFFFAOYSA-L
XLogP-1.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-1.61
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(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride (CID 87106780) is bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccccc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride?
The InChIKey is VZUCMKAUHVCMRG-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H8.2C5H5.2ClH.Zr/c1-2-8-6-4-3-5-7-8;2*1-2-4-5-3-1;;;/h3-7H,1H3;2*1-3H,4H2;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride?
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride has a molecular weight of 396.47 g/mol, XLogP of -1.61, 1 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);1-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87106780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).