but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride

C9H12Cl3Zr-2 — CID 175228375

IUPACbut-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride
SMILESC=CC[CH2-].[C-]1=CC=CC1.[Cl-].[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C5H5.C4H7.3ClH.Zr/c1-2-4-5-3-1;1-3-4-2;;;;/h1-3H,4H2;3H,1-2,4H2;3*1H;/q2*-1;;;;+3/p-3
InChIKeyKSPSVHBPECBZMG-UHFFFAOYSA-K
MW317.78 g/mol
LogP-6.29
Rot. Bonds1

About but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride

but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride (PubChem CID 175228375) has the molecular formula C9H12Cl3Zr-2 and a molecular weight of 317.78 g/mol. Its IUPAC name is but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride.

Molecular Properties

Compound Namebut-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride
PubChem CID175228375
Molecular FormulaC9H12Cl3Zr-2
Molecular Weight317.78 g/mol
Exact Mass314.91
IUPAC Namebut-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride
SMILESC=CC[CH2-].[C-]1=CC=CC1.[Cl-].[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C5H5.C4H7.3ClH.Zr/c1-2-4-5-3-1;1-3-4-2;;;;/h1-3H,4H2;3H,1-2,4H2;3*1H;/q2*-1;;;;+3/p-3
InChIKeyKSPSVHBPECBZMG-UHFFFAOYSA-K
XLogP-6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 5-6.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 87126430
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CID 18407438
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CID 173166771
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CID 53443065
tris(cyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22239884
cyclopenta-1,3-diene;platinum;propane
CID 175387408
bis(cyclopenta-1,3-diene);propane;titanium(4+)
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but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
CID 173012534
magnesium;cyclopenta-1,3-diene;propane
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CID 87301075

Frequently Asked Questions

What is the IUPAC name of but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride?
The IUPAC name of but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride (CID 175228375) is but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride.
What is the SMILES notation for but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride?
The canonical SMILES for but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride is C=CC[CH2-].[C-]1=CC=CC1.[Cl-].[Cl-].[Cl-].[Zr+3].
What is the InChIKey of but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride?
The InChIKey is KSPSVHBPECBZMG-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H5.C4H7.3ClH.Zr/c1-2-4-5-3-1;1-3-4-2;;;;/h1-3H,4H2;3H,1-2,4H2;3*1H;/q2*-1;;;;+3/p-3.
What are the key properties of but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride?
but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride has a molecular weight of 317.78 g/mol, XLogP of -6.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;cyclopenta-1,3-diene;zirconium(3+);trichloride is sourced from PubChem (CID 175228375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).