cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride

C40H44Cl2Zr — CID 89103873

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C14H12.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-10H,11H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyIZSARTXTLLALMT-UHFFFAOYSA-N
MW686.92 g/mol
LogP11.45
Rot. Bonds3

About cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride

cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride (PubChem CID 89103873) has the molecular formula C40H44Cl2Zr and a molecular weight of 686.92 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride
PubChem CID89103873
Molecular FormulaC40H44Cl2Zr
Molecular Weight686.92 g/mol
Exact Mass684.19
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C14H12.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-10H,11H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2
InChIKeyIZSARTXTLLALMT-UHFFFAOYSA-N
XLogP11.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.92
LogP ≤ 511.45
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

cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dihydrochloride
CID 89103997
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,3-diphenylpropan-2-ylidenezirconium(2+);dichloride
CID 87102132
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 87775198
bis(3-methylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 87161721
bis(3-iodophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 89103982
bis(2-bromophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dihydrochloride
CID 89124025
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;zirconium(4+);dibromide
CID 87960406
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,6-ditert-butyl-9H-fluoren-9-ide
CID 173229252
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87102734
[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide
CID 87678893
[(3-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87101964
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;siletan-1-ylidenezirconium(2+)
CID 173272690

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride (CID 89103873) is cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.Cl.Cl.[C-]1=CC=CC1.[Zr+2]=C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride?
The InChIKey is IZSARTXTLLALMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C14H12.C5H5.2ClH.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-10H,11H2;1-3H,4H2;2*1H;/q-1;;-1;;;+2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride?
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride has a molecular weight of 686.92 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;1,2-diphenylethylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 89103873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).