cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride

C16H22Cl2Zr-2 — CID 159998062

IUPACcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride
SMILESCC(C)=[Zr+2].Cc1cc[c-](C)c1C.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C8H11.C5H5.C3H6.2ClH.Zr/c1-6-4-5-7(2)8(6)3;1-2-4-5-3-1;1-3-2;;;/h4-5H,1-3H3;1-5H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMKHYQEOXNUJBRV-UHFFFAOYSA-L
MW376.48 g/mol
LogP-1.51
Rot. Bonds

About cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride

cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride (PubChem CID 159998062) has the molecular formula C16H22Cl2Zr-2 and a molecular weight of 376.48 g/mol. Its IUPAC name is cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride
PubChem CID159998062
Molecular FormulaC16H22Cl2Zr-2
Molecular Weight376.48 g/mol
Exact Mass374.02
IUPAC Namecyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride
SMILESCC(C)=[Zr+2].Cc1cc[c-](C)c1C.[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C8H11.C5H5.C3H6.2ClH.Zr/c1-6-4-5-7(2)8(6)3;1-2-4-5-3-1;1-3-2;;;/h4-5H,1-3H3;1-5H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyMKHYQEOXNUJBRV-UHFFFAOYSA-L
XLogP-1.51
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 ≤ 5-1.51
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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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride (CID 159998062) is cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride is CC(C)=[Zr+2].Cc1cc[c-](C)c1C.[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride?
The InChIKey is MKHYQEOXNUJBRV-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H11.C5H5.C3H6.2ClH.Zr/c1-6-4-5-7(2)8(6)3;1-2-4-5-3-1;1-3-2;;;/h4-5H,1-3H3;1-5H;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride?
cyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 376.48 g/mol, XLogP of -1.51, 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;propan-2-ylidenezirconium(2+);1,2,5-trimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 159998062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).