cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride

C26H24Cl2Zr — CID 87902194

IUPACcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride
SMILESCC(=[Zr+2])c1ccccc1.Cl.Cl.[C-]1=CC=CC1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C8H8.C5H5.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;;;/h1-9H;3-7H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyZHVUEAVRHYAWOP-UHFFFAOYSA-N
MW498.61 g/mol
LogP7.63
Rot. Bonds1

About cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride

cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride (PubChem CID 87902194) has the molecular formula C26H24Cl2Zr and a molecular weight of 498.61 g/mol. Its IUPAC name is cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride
PubChem CID87902194
Molecular FormulaC26H24Cl2Zr
Molecular Weight498.61 g/mol
Exact Mass496.03
IUPAC Namecyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride
SMILESCC(=[Zr+2])c1ccccc1.Cl.Cl.[C-]1=CC=CC1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C8H8.C5H5.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;;;/h1-9H;3-7H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyZHVUEAVRHYAWOP-UHFFFAOYSA-N
XLogP7.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 57.63
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;9H-fluoren-9-ide;chloride
CID 23363370
bis(cyclopenta-1,3-diene);1-phenylethylidenezirconium(2+);dichloride
CID 87106780
cyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenehafnium(2+);dichloride
CID 87337244
cyclopenta-1,3-diene;di(propan-2-ylidene)hafnium;9H-fluoren-9-ide
CID 173322687
cyclopenta-1,3-diene;di(propan-2-ylidene)zirconium;9H-fluoren-9-ide
CID 173276833
cyclopenta-1,3-diene;9H-fluoren-9-ide;methylidenezirconium(2+);dichloride
CID 87327978
cyclopenta-1,3-diene;9H-fluoren-9-ide;propane;titanium(3+)
CID 173221097
cyclopenta-1,3-diene;9H-fluoren-9-ide;hydride;methylidenehafnium(2+)
CID 173138185
cyclopenta-1,3-diene;9H-fluoren-9-ide;nonan-5-ylidenezirconium(2+)
CID 173080035
CID 87936014
CID 87936014
cyclopenta-1,3-diene;diethylsilylidenezirconium(2+);9H-fluoren-9-ide
CID 173379848
bis(cyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));bis(9H-fluoren-9-ide);dichloride
CID 18407437

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride (CID 87902194) is cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride is CC(=[Zr+2])c1ccccc1.Cl.Cl.[C-]1=CC=CC1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride?
The InChIKey is ZHVUEAVRHYAWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C8H8.C5H5.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;;;/h1-9H;3-7H,1H3;1-3H,4H2;2*1H;/q-1;;-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride has a molecular weight of 498.61 g/mol, XLogP of 7.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87902194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).