2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride

C16H22Cl2Zr-2 — CID 22990400

IUPAC2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
SMILESC=[Zr+2].CC1=[C-]C(C)C=C1C.CC1=[C-]CC=C1C.[Cl-].[Cl-]
InChIInChI=1S/C8H11.C7H9.CH2.2ClH.Zr/c1-6-4-7(2)8(3)5-6;1-6-4-3-5-7(6)2;;;;/h4,6H,1-3H3;4H,3H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCVDVLDNUYBRALY-UHFFFAOYSA-L
MW376.48 g/mol
LogP-1.61
Rot. Bonds

About 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride

2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride (PubChem CID 22990400) has the molecular formula C16H22Cl2Zr-2 and a molecular weight of 376.48 g/mol. Its IUPAC name is 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Name2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
PubChem CID22990400
Molecular FormulaC16H22Cl2Zr-2
Molecular Weight376.48 g/mol
Exact Mass374.02
IUPAC Name2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
SMILESC=[Zr+2].CC1=[C-]C(C)C=C1C.CC1=[C-]CC=C1C.[Cl-].[Cl-]
InChIInChI=1S/C8H11.C7H9.CH2.2ClH.Zr/c1-6-4-7(2)8(3)5-6;1-6-4-3-5-7(6)2;;;;/h4,6H,1-3H3;4H,3H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCVDVLDNUYBRALY-UHFFFAOYSA-L
XLogP-1.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 5-1.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Zirconium(4+) chloride 2-ethylcyclopenta-1,3-dien-1-ide (1/2/2)
CID 21226306
CID 170842649
CID 170842649
CID 135046260
CID 135046260
Dichlorozirconium(2+);1-methylcyclopenta-1,3-diene;5-methylcyclopenta-1,3-diene
CID 3084107
Ferrocene,1-ethyl-1'-nitro-(8CI)
CID 76518719
Titanium(4+);1,3,5-trimethylcyclopenta-1,3-diene;2,3,5-trimethylcyclopenta-1,3-diene;dichloride
CID 17796093
1,2-Dimethylcyclopenta-1,3-diene;2,5-dimethylcyclopenta-1,3-diene;hafnium(4+);dichloride
CID 17796095
1,3-Dimethylcyclopenta-1,3-diene;2,5-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);dichloride
CID 17819695
Bis(1,2-dimethylcyclopenta-1,3-diene);zirconium(4+);dichloride
CID 17832413
Butane;bis(2-methylcyclopenta-1,3-diene);zirconium(4+)
CID 17839518
Bis(2-methyl-3-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(4+);dichloride
CID 17900371
1,3,5-Trimethylcyclopenta-1,3-diene;2,3,5-trimethylcyclopenta-1,3-diene;zirconium(2+)
CID 17938706

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride (CID 22990400) is 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride is C=[Zr+2].CC1=[C-]C(C)C=C1C.CC1=[C-]CC=C1C.[Cl-].[Cl-].
What is the InChIKey of 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
The InChIKey is CVDVLDNUYBRALY-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H11.C7H9.CH2.2ClH.Zr/c1-6-4-7(2)8(3)5-6;1-6-4-3-5-7(6)2;;;;/h4,6H,1-3H3;4H,3H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride?
2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 376.48 g/mol, XLogP of -1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylcyclopenta-1,3-diene;methylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 22990400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).