bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride

C16H22Cl2O4Zr-2 — CID 87994697

IUPACbis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride
SMILESCC=[Zr+2].OCCOC1=CC[C-]=C1.OCCOC1=CC[C-]=C1.[Cl-].[Cl-]
InChIInChI=1S/2C7H9O2.C2H4.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;1-2;;;/h2*3-4,8H,1,5-6H2;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXERHRSOOWXBYTP-UHFFFAOYSA-L
MW440.48 g/mol
LogP-4.35
Rot. Bonds6

About bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride

bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride (PubChem CID 87994697) has the molecular formula C16H22Cl2O4Zr-2 and a molecular weight of 440.48 g/mol. Its IUPAC name is bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride
PubChem CID87994697
Molecular FormulaC16H22Cl2O4Zr-2
Molecular Weight440.48 g/mol
Exact Mass438.00
IUPAC Namebis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride
SMILESCC=[Zr+2].OCCOC1=CC[C-]=C1.OCCOC1=CC[C-]=C1.[Cl-].[Cl-]
InChIInChI=1S/2C7H9O2.C2H4.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;1-2;;;/h2*3-4,8H,1,5-6H2;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyXERHRSOOWXBYTP-UHFFFAOYSA-L
XLogP-4.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 5-4.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride (CID 87994697) is bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride is CC=[Zr+2].OCCOC1=CC[C-]=C1.OCCOC1=CC[C-]=C1.[Cl-].[Cl-].
What is the InChIKey of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride?
The InChIKey is XERHRSOOWXBYTP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H9O2.C2H4.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;1-2;;;/h2*3-4,8H,1,5-6H2;1H,2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride?
bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride has a molecular weight of 440.48 g/mol, XLogP of -4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);ethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87994697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).