benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride

C25H24Cl2Zr-2 — CID 161016929

IUPACbenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride
SMILESCC[c-]1cccc1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C13H10.C7H9.C5H5.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;1-2-4-5-3-1;;;/h1-10H;3-6H,2H2,1H3;1-5H;2*1H;/q;2*-1;;;+2/p-2
InChIKeyVERDIWTZTCBNGR-UHFFFAOYSA-L
MW486.60 g/mol
LogP0.18
Rot. Bonds3

About benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride (PubChem CID 161016929) has the molecular formula C25H24Cl2Zr-2 and a molecular weight of 486.60 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride
PubChem CID161016929
Molecular FormulaC25H24Cl2Zr-2
Molecular Weight486.60 g/mol
Exact Mass484.03
IUPAC Namebenzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride
SMILESCC[c-]1cccc1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1
InChIInChI=1S/C13H10.C7H9.C5H5.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;1-2-4-5-3-1;;;/h1-10H;3-6H,2H2,1H3;1-5H;2*1H;/q;2*-1;;;+2/p-2
InChIKeyVERDIWTZTCBNGR-UHFFFAOYSA-L
XLogP0.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 50.18
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 benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride (CID 161016929) is benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride is CC[c-]1cccc1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.c1cc[cH-]c1.
What is the InChIKey of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride?
The InChIKey is VERDIWTZTCBNGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10.C7H9.C5H5.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;1-2-4-5-3-1;;;/h1-10H;3-6H,2H2,1H3;1-5H;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride?
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride has a molecular weight of 486.60 g/mol, XLogP of 0.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 161016929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).