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

C13H17Cl2Zr-3 — CID 87557342

IUPACbis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride
SMILESC[CH-]C.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C5H5.C3H7.2ClH.Zr/c2*1-2-4-5-3-1;1-3-2;;;/h2*1-3H,4H2;3H,1-2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyHPEJGDWHAQGTGV-UHFFFAOYSA-L
MW335.41 g/mol
LogP-2.15
Rot. Bonds

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

bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride (PubChem CID 87557342) has the molecular formula C13H17Cl2Zr-3 and a molecular weight of 335.41 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride
PubChem CID87557342
Molecular FormulaC13H17Cl2Zr-3
Molecular Weight335.41 g/mol
Exact Mass332.98
IUPAC Namebis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride
SMILESC[CH-]C.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C5H5.C3H7.2ClH.Zr/c2*1-2-4-5-3-1;1-3-2;;;/h2*1-3H,4H2;3H,1-2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyHPEJGDWHAQGTGV-UHFFFAOYSA-L
XLogP-2.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 5-2.15
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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CID 87133398
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CID 87905674
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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride?
The IUPAC name of bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride (CID 87557342) is bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride is C[CH-]C.[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride?
The InChIKey is HPEJGDWHAQGTGV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.C3H7.2ClH.Zr/c2*1-2-4-5-3-1;1-3-2;;;/h2*1-3H,4H2;3H,1-2H3;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride?
bis(cyclopenta-1,3-diene);propane;zirconium(2+);dichloride has a molecular weight of 335.41 g/mol, XLogP of -2.15, 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);propane;zirconium(2+);dichloride is sourced from PubChem (CID 87557342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).