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

C13H23Cl2Zr-3 — CID 87301075

IUPACbutane;cyclopenta-1,3-diene;zirconium(2+);dichloride
SMILES[C-]1=CC=CC1.[CH2-]CCC.[CH2-]CCC.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C5H5.2C4H9.2ClH.Zr/c1-2-4-5-3-1;2*1-3-4-2;;;/h1-3H,4H2;2*1,3-4H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyZKERKHCPIHLERH-UHFFFAOYSA-L
MW341.46 g/mol
LogP-1.45
Rot. Bonds2

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

butane;cyclopenta-1,3-diene;zirconium(2+);dichloride (PubChem CID 87301075) has the molecular formula C13H23Cl2Zr-3 and a molecular weight of 341.46 g/mol. Its IUPAC name is butane;cyclopenta-1,3-diene;zirconium(2+);dichloride.

Molecular Properties

Compound Namebutane;cyclopenta-1,3-diene;zirconium(2+);dichloride
PubChem CID87301075
Molecular FormulaC13H23Cl2Zr-3
Molecular Weight341.46 g/mol
Exact Mass339.02
IUPAC Namebutane;cyclopenta-1,3-diene;zirconium(2+);dichloride
SMILES[C-]1=CC=CC1.[CH2-]CCC.[CH2-]CCC.[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/C5H5.2C4H9.2ClH.Zr/c1-2-4-5-3-1;2*1-3-4-2;;;/h1-3H,4H2;2*1,3-4H2,2H3;2*1H;/q3*-1;;;+2/p-2
InChIKeyZKERKHCPIHLERH-UHFFFAOYSA-L
XLogP-1.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 5-1.45
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 19900891
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butane;cyclopenta-1,3-diene;hafnium;trihydrochloride
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butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
CID 87126430
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CID 175387408
bis(cyclopenta-1,3-diene);propane;titanium(4+)
CID 21256119
magnesium;cyclopenta-1,3-diene;propane
CID 140515591
tris(cyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22239884
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CID 173025504
cyclopenta-1,3-diene;ethane;titanium(4+);chloride
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Frequently Asked Questions

What is the IUPAC name of butane;cyclopenta-1,3-diene;zirconium(2+);dichloride?
The IUPAC name of butane;cyclopenta-1,3-diene;zirconium(2+);dichloride (CID 87301075) is butane;cyclopenta-1,3-diene;zirconium(2+);dichloride.
What is the SMILES notation for butane;cyclopenta-1,3-diene;zirconium(2+);dichloride?
The canonical SMILES for butane;cyclopenta-1,3-diene;zirconium(2+);dichloride is [C-]1=CC=CC1.[CH2-]CCC.[CH2-]CCC.[Cl-].[Cl-].[Zr+2].
What is the InChIKey of butane;cyclopenta-1,3-diene;zirconium(2+);dichloride?
The InChIKey is ZKERKHCPIHLERH-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H5.2C4H9.2ClH.Zr/c1-2-4-5-3-1;2*1-3-4-2;;;/h1-3H,4H2;2*1,3-4H2,2H3;2*1H;/q3*-1;;;+2/p-2.
What are the key properties of butane;cyclopenta-1,3-diene;zirconium(2+);dichloride?
butane;cyclopenta-1,3-diene;zirconium(2+);dichloride has a molecular weight of 341.46 g/mol, XLogP of -1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;cyclopenta-1,3-diene;zirconium(2+);dichloride is sourced from PubChem (CID 87301075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).