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

C17H26Cl2O4Zr — CID 87994177

IUPACbis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].Cl.Cl.OCCOC1=[C-]CC=C1.OCCOC1=[C-]CC=C1
InChIInChI=1S/2C7H9O2.C3H6.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;1-3-2;;;/h2*1,3,8H,2,5-6H2;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyMACHABDVVBINIO-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 87994177) 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 CID87994177
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=[C-]CC=C1.OCCOC1=[C-]CC=C1
InChIInChI=1S/2C7H9O2.C3H6.2ClH.Zr/c2*8-5-6-9-7-3-1-2-4-7;1-3-2;;;/h2*1,3,8H,2,5-6H2;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyMACHABDVVBINIO-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 87994177) 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=[C-]CC=C1.OCCOC1=[C-]CC=C1.
What is the InChIKey of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is MACHABDVVBINIO-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*1,3,8H,2,5-6H2;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 87994177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).