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

C17H24Cl2O4Zr-2 — CID 87994178

IUPACbis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].OCCOC1=[C-]CC=C1.OCCOC1=[C-]CC=C1.[Cl-].[Cl-]
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/p-2
InChIKeyMACHABDVVBINIO-UHFFFAOYSA-L
MW454.51 g/mol
LogP-3.96
Rot. Bonds6

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

bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87994178) has the molecular formula C17H24Cl2O4Zr-2 and a molecular weight of 454.51 g/mol. Its IUPAC name is bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride
PubChem CID87994178
Molecular FormulaC17H24Cl2O4Zr-2
Molecular Weight454.51 g/mol
Exact Mass452.01
IUPAC Namebis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].OCCOC1=[C-]CC=C1.OCCOC1=[C-]CC=C1.[Cl-].[Cl-]
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/p-2
InChIKeyMACHABDVVBINIO-UHFFFAOYSA-L
XLogP-3.96
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 5-3.96
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+);dichloride with MolForge

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

Launch Full Analysis

Related Compounds

CID 87993438
CID 87993438
CID 87993439
CID 87993439
CID 87993441
CID 87993441
CID 87993629
CID 87993629
CID 87993630
CID 87993630
CID 87993700
CID 87993700
CID 87993716
CID 87993716
CID 87993947
CID 87993947
CID 87994120
CID 87994120
CID 87994121
CID 87994121
CID 87994160
CID 87994160
CID 87994162
CID 87994162

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride (CID 87994178) is bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].OCCOC1=[C-]CC=C1.OCCOC1=[C-]CC=C1.[Cl-].[Cl-].
What is the InChIKey of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is MACHABDVVBINIO-UHFFFAOYSA-L. 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/p-2.
What are the key properties of bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride?
bis(2-cyclopenta-1,4-dien-1-yloxyethanol);propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 454.51 g/mol, XLogP of -3.96, 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+);dichloride is sourced from PubChem (CID 87994178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).