1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride

C12H13Cl3Zr — CID 173014987

IUPAC1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride
SMILES[CH2-]C(C1=CC=CC1)C1=CC=CC1.[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C12H13.3ClH.Zr/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;;;;/h2-6,8,10H,1,7,9H2;3*1H;/q-1;;;;+4/p-3
InChIKeyHQXZMXWGJVYGKA-UHFFFAOYSA-K
MW354.82 g/mol
LogP-5.78
Rot. Bonds2

About 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride

1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride (PubChem CID 173014987) has the molecular formula C12H13Cl3Zr and a molecular weight of 354.82 g/mol. Its IUPAC name is 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride.

Molecular Properties

Compound Name1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride
PubChem CID173014987
Molecular FormulaC12H13Cl3Zr
Molecular Weight354.82 g/mol
Exact Mass351.91
IUPAC Name1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride
SMILES[CH2-]C(C1=CC=CC1)C1=CC=CC1.[Cl-].[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C12H13.3ClH.Zr/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;;;;/h2-6,8,10H,1,7,9H2;3*1H;/q-1;;;;+4/p-3
InChIKeyHQXZMXWGJVYGKA-UHFFFAOYSA-K
XLogP-5.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 5-5.78
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 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride?
The IUPAC name of 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride (CID 173014987) is 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride.
What is the SMILES notation for 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride?
The canonical SMILES for 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride is [CH2-]C(C1=CC=CC1)C1=CC=CC1.[Cl-].[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride?
The InChIKey is HQXZMXWGJVYGKA-UHFFFAOYSA-K. The full InChI is InChI=1S/C12H13.3ClH.Zr/c1-10(11-6-2-3-7-11)12-8-4-5-9-12;;;;/h2-6,8,10H,1,7,9H2;3*1H;/q-1;;;;+4/p-3.
What are the key properties of 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride?
1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride has a molecular weight of 354.82 g/mol, XLogP of -5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopenta-1,3-dien-1-ylethyl)cyclopenta-1,3-diene;zirconium(4+);trichloride is sourced from PubChem (CID 173014987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).