cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride

C14H18Cl2Zr-2 — CID 22673340

IUPACcyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride
SMILESC=[Zr+2].CC1=[C-]CC(C)=C1C.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C8H11.C5H5.CH2.2ClH.Zr/c1-6-4-5-7(2)8(6)3;1-2-4-5-3-1;;;;/h4H2,1-3H3;1-3H,4H2;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBEHHKLBRMKZCKM-UHFFFAOYSA-L
MW348.43 g/mol
LogP-2.25
Rot. Bonds

About cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride

cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride (PubChem CID 22673340) has the molecular formula C14H18Cl2Zr-2 and a molecular weight of 348.43 g/mol. Its IUPAC name is cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride
PubChem CID22673340
Molecular FormulaC14H18Cl2Zr-2
Molecular Weight348.43 g/mol
Exact Mass345.98
IUPAC Namecyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride
SMILESC=[Zr+2].CC1=[C-]CC(C)=C1C.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C8H11.C5H5.CH2.2ClH.Zr/c1-6-4-5-7(2)8(6)3;1-2-4-5-3-1;;;;/h4H2,1-3H3;1-3H,4H2;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyBEHHKLBRMKZCKM-UHFFFAOYSA-L
XLogP-2.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 5-2.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;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

cyclopenta-1,3-diene;dimethylsilylidenetitanium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride
CID 87675934
bis(cyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
CID 18407438
cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dihydrochloride
CID 87137112
bis(cyclopenta-1,3-diene);hydride;methylidenezirconium(2+)
CID 173290010
titanium;1,2,3-trimethylcyclopenta-1,3-diene
CID 173208419
lithium 1,2,3-trimethylcyclopenta-1,3-diene
CID 18347737
cyclopenta-1,3-diene;2-methylpropane;zirconium(3+);trichloride
CID 175602961
cyclopenta-1,3-diene;1,2-dimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 87394647
cyclopenta-1,3-diene;zirconium(4+);tetrachloride
CID 173166771
bis(cyclopenta-1,3-diene);rhodium(2+);chloride
CID 18934400
hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride
CID 21269223
tris(cyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22239884

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride (CID 22673340) is cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride is C=[Zr+2].CC1=[C-]CC(C)=C1C.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride?
The InChIKey is BEHHKLBRMKZCKM-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H11.C5H5.CH2.2ClH.Zr/c1-6-4-5-7(2)8(6)3;1-2-4-5-3-1;;;;/h4H2,1-3H3;1-3H,4H2;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride?
cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 348.43 g/mol, XLogP of -2.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;methylidenezirconium(2+);1,2,3-trimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 22673340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).