bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

C47H50Cl2F6Zr-2 — CID 87215843

IUPACbis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H8F6.C11H17.2ClH.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;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-13H,1-6H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyMXELLVUMYHBWMB-UHFFFAOYSA-L
MW891.03 g/mol
LogP8.51
Rot. Bonds3

About bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87215843) has the molecular formula C47H50Cl2F6Zr-2 and a molecular weight of 891.03 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87215843
Molecular FormulaC47H50Cl2F6Zr-2
Molecular Weight891.03 g/mol
Exact Mass888.23
IUPAC Namebis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H8F6.C11H17.2ClH.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;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-13H,1-6H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyMXELLVUMYHBWMB-UHFFFAOYSA-L
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.03
LogP ≤ 58.51
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 bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87215843) is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCC1[C-]=CC(C(C)(C)C)=C1.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].
What is the InChIKey of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is MXELLVUMYHBWMB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H8F6.C11H17.2ClH.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;16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-5-9-6-7-10(8-9)11(2,3)4;;;/h7-13H,1-6H3;1-6,8-9H;7-9H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride?
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 891.03 g/mol, XLogP of 8.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87215843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).