cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride

C40H39Cl2F3Zr-2 — CID 87102274

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.FC(F)(F)c1cccc(C(=[Zr+2])c2ccccc2)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C14H9F3.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;15-14(16,17)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-8,10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyLWBAFEYRRAGGMU-UHFFFAOYSA-L
MW738.88 g/mol
LogP5.44
Rot. Bonds2

About cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride (PubChem CID 87102274) has the molecular formula C40H39Cl2F3Zr-2 and a molecular weight of 738.88 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride
PubChem CID87102274
Molecular FormulaC40H39Cl2F3Zr-2
Molecular Weight738.88 g/mol
Exact Mass736.14
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.FC(F)(F)c1cccc(C(=[Zr+2])c2ccccc2)c1.[C-]1=CC=CC1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C14H9F3.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;15-14(16,17)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-8,10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyLWBAFEYRRAGGMU-UHFFFAOYSA-L
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.88
LogP ≤ 55.44
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 cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride (CID 87102274) is cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.FC(F)(F)c1cccc(C(=[Zr+2])c2ccccc2)c1.[C-]1=CC=CC1.[Cl-].[Cl-].
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride?
The InChIKey is LWBAFEYRRAGGMU-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C14H9F3.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;15-14(16,17)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11;1-2-4-5-3-1;;;/h7-13H,1-6H3;1-8,10H;1-3H,4H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride?
cyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride has a molecular weight of 738.88 g/mol, XLogP of 5.44, 2 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;[phenyl-[3-(trifluoromethyl)phenyl]methylidene]zirconium(2+);dichloride is sourced from PubChem (CID 87102274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).