bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride

C22H28Cl2Zr — CID 87107425

IUPACbis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride
SMILESCC(=[Zr+2])c1ccccc1.CC1=[C-]CC(C)=C1.CC1=[C-]CC(C)=C1.Cl.Cl
InChIInChI=1S/C8H8.2C7H9.2ClH.Zr/c1-2-8-6-4-3-5-7-8;2*1-6-3-4-7(2)5-6;;;/h3-7H,1H3;2*5H,3H2,1-2H3;2*1H;/q;2*-1;;;+2
InChIKeyOTQVQWZTMKCYQE-UHFFFAOYSA-N
MW454.60 g/mol
LogP6.79
Rot. Bonds1

About bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride

bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride (PubChem CID 87107425) has the molecular formula C22H28Cl2Zr and a molecular weight of 454.60 g/mol. Its IUPAC name is bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namebis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride
PubChem CID87107425
Molecular FormulaC22H28Cl2Zr
Molecular Weight454.60 g/mol
Exact Mass452.06
IUPAC Namebis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride
SMILESCC(=[Zr+2])c1ccccc1.CC1=[C-]CC(C)=C1.CC1=[C-]CC(C)=C1.Cl.Cl
InChIInChI=1S/C8H8.2C7H9.2ClH.Zr/c1-2-8-6-4-3-5-7-8;2*1-6-3-4-7(2)5-6;;;/h3-7H,1H3;2*5H,3H2,1-2H3;2*1H;/q;2*-1;;;+2
InChIKeyOTQVQWZTMKCYQE-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 56.79
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

Toluene
CID 1140
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
Butylbenzene
CID 7705
Pentylbenzene
CID 10864
Propylbenzene
CID 7668
Isobutylbenzene
CID 10870
Allylbenzene
CID 9309
trans-beta-METHYLSTYRENE
CID 252325
Hexylbenzene
CID 14109
Pentadecylbenzene
CID 16476

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride?
The IUPAC name of bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride (CID 87107425) is bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride?
The canonical SMILES for bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride is CC(=[Zr+2])c1ccccc1.CC1=[C-]CC(C)=C1.CC1=[C-]CC(C)=C1.Cl.Cl.
What is the InChIKey of bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride?
The InChIKey is OTQVQWZTMKCYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8.2C7H9.2ClH.Zr/c1-2-8-6-4-3-5-7-8;2*1-6-3-4-7(2)5-6;;;/h3-7H,1H3;2*5H,3H2,1-2H3;2*1H;/q;2*-1;;;+2.
What are the key properties of bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride?
bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride has a molecular weight of 454.60 g/mol, XLogP of 6.79, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethylcyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87107425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).