2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride

C21H24Cl2Zr — CID 87088480

IUPAC2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride
SMILESC=CCC1[C-]=Cc2ccccc21.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C12H11.C9H13.2ClH.Zr/c1-2-5-10-8-9-11-6-3-4-7-12(10)11;1-2-3-6-9-7-4-5-8-9;;;/h2-4,6-7,9-10H,1,5H2;4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyZPYNRXQNJIJNDG-UHFFFAOYSA-L
MW438.55 g/mol
LogP0.05
Rot. Bonds5

About 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride

2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride (PubChem CID 87088480) has the molecular formula C21H24Cl2Zr and a molecular weight of 438.55 g/mol. Its IUPAC name is 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride
PubChem CID87088480
Molecular FormulaC21H24Cl2Zr
Molecular Weight438.55 g/mol
Exact Mass436.03
IUPAC Name2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride
SMILESC=CCC1[C-]=Cc2ccccc21.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C12H11.C9H13.2ClH.Zr/c1-2-5-10-8-9-11-6-3-4-7-12(10)11;1-2-3-6-9-7-4-5-8-9;;;/h2-4,6-7,9-10H,1,5H2;4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyZPYNRXQNJIJNDG-UHFFFAOYSA-L
XLogP0.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 50.05
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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Frequently Asked Questions

What is the IUPAC name of 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride?
The IUPAC name of 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride (CID 87088480) is 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride is C=CCC1[C-]=Cc2ccccc21.CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride?
The InChIKey is ZPYNRXQNJIJNDG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H11.C9H13.2ClH.Zr/c1-2-5-10-8-9-11-6-3-4-7-12(10)11;1-2-3-6-9-7-4-5-8-9;;;/h2-4,6-7,9-10H,1,5H2;4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride?
2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride has a molecular weight of 438.55 g/mol, XLogP of 0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylcyclopenta-1,3-diene;1-prop-2-enyl-1,2-dihydroinden-2-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87088480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).