benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride

C31H36Cl2Zr-2 — CID 159146296

IUPACbenzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride
SMILESCC(C)(C)[c-]1cccc1.CC(C)(C)[c-]1cccc1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.2C9H13.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-9(2,3)8-6-4-5-7-8;;;/h1-10H;2*4-7H,1-3H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyFEFRNJMXQNUEAR-UHFFFAOYSA-L
MW570.76 g/mol
LogP2.22
Rot. Bonds2

About benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride

benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride (PubChem CID 159146296) has the molecular formula C31H36Cl2Zr-2 and a molecular weight of 570.76 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride
PubChem CID159146296
Molecular FormulaC31H36Cl2Zr-2
Molecular Weight570.76 g/mol
Exact Mass568.13
IUPAC Namebenzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride
SMILESCC(C)(C)[c-]1cccc1.CC(C)(C)[c-]1cccc1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C13H10.2C9H13.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-9(2,3)8-6-4-5-7-8;;;/h1-10H;2*4-7H,1-3H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyFEFRNJMXQNUEAR-UHFFFAOYSA-L
XLogP2.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.76
LogP ≤ 52.22
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

benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;5-ethylcyclopenta-1,3-diene;dichloride
CID 161016929
bis(5-tert-butylcyclopenta-1,3-diene);bis(4-fluorophenol);zirconium(2+)
CID 141004940
benzhydrylidenezirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene);dichloride
CID 21465836
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 160997041
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride
CID 87109458
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 22012837
[(E)-1-phenylbut-2-en-2-yl]benzene
CID 6152777
2,2-dimethylpropane;diphenylmethanone
CID 159191976
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
CID 87106780
1-cyclopenta-2,4-dien-1-yl-1-diphenylphosphanylethanamine;cyclopentane;iron
CID 174218525
benzhydrylidenezirconium(2+);2,7-dimethyl-9H-fluoren-9-ide;1,2,3-trimethylcyclopenta-1,3-diene;dichloride
CID 87109660
potassium;benzoic acid;2-methylpropane
CID 118589563

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride (CID 159146296) is benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride is CC(C)(C)[c-]1cccc1.CC(C)(C)[c-]1cccc1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride?
The InChIKey is FEFRNJMXQNUEAR-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H10.2C9H13.2ClH.Zr/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;2*1-9(2,3)8-6-4-5-7-8;;;/h1-10H;2*4-7H,1-3H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride?
benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride has a molecular weight of 570.76 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);bis(5-tert-butylcyclopenta-1,3-diene);dichloride is sourced from PubChem (CID 159146296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).