bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride

C17H26Cl2O4Zr — CID 87994160

IUPACbis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].Cl.Cl.OCCOC1=CC[C-]=C1.OCCOC1=CC[C-]=C1
InChIInChI=1S/2C7H9O2.C3H6.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;1-3-2;;;/h2*3-4,8H,1,5-6H2;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyAIRUWRNELIRXOW-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.87
Rot. Bonds6

About bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride

bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride (PubChem CID 87994160) has the molecular formula C17H26Cl2O4Zr and a molecular weight of 456.52 g/mol. Its IUPAC name is bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride
PubChem CID87994160
Molecular FormulaC17H26Cl2O4Zr
Molecular Weight456.52 g/mol
Exact Mass454.03
IUPAC Namebis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].Cl.Cl.OCCOC1=CC[C-]=C1.OCCOC1=CC[C-]=C1
InChIInChI=1S/2C7H9O2.C3H6.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;1-3-2;;;/h2*3-4,8H,1,5-6H2;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyAIRUWRNELIRXOW-UHFFFAOYSA-N
XLogP2.87
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.87
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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Related Compounds

CID 87993439
CID 87993439
CID 87993441
CID 87993441
CID 87993515
CID 87993515
CID 87993519
CID 87993519
CID 87993629
CID 87993629
CID 87993630
CID 87993630
CID 87994120
CID 87994120
CID 87994121
CID 87994121
CID 87994162
CID 87994162
CID 87994177
CID 87994177
CID 87994178
CID 87994178
CID 87994696
CID 87994696

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride?
The IUPAC name of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride (CID 87994160) is bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride?
The canonical SMILES for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride is CC(C)=[Zr+2].Cl.Cl.OCCOC1=CC[C-]=C1.OCCOC1=CC[C-]=C1.
What is the InChIKey of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is AIRUWRNELIRXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9O2.C3H6.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;1-3-2;;;/h2*3-4,8H,1,5-6H2;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride?
bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride has a molecular weight of 456.52 g/mol, XLogP of 2.87, 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);propan-2-ylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87994160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).