cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride

C28H34Cl2Zr-2 — CID 162069707

IUPACcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC=[Zr+2].[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C5H5.C2H4.2ClH.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;1-2-4-5-3-1;1-2;;;/h7,9-10,12-13H,11H2,1-6H3;1-5H;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyABRUJBLFTPHSGN-UHFFFAOYSA-L
MW532.71 g/mol
LogP1.42
Rot. Bonds

About cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride

cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride (PubChem CID 162069707) has the molecular formula C28H34Cl2Zr-2 and a molecular weight of 532.71 g/mol. Its IUPAC name is cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride
PubChem CID162069707
Molecular FormulaC28H34Cl2Zr-2
Molecular Weight532.71 g/mol
Exact Mass530.11
IUPAC Namecyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC=[Zr+2].[Cl-].[Cl-].c1cc[cH-]c1
InChIInChI=1S/C21H25.C5H5.C2H4.2ClH.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;1-2-4-5-3-1;1-2;;;/h7,9-10,12-13H,11H2,1-6H3;1-5H;1H,2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyABRUJBLFTPHSGN-UHFFFAOYSA-L
XLogP1.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.71
LogP ≤ 51.42
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-1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 159333934
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;silylidenehafnium(2+);dichloride
CID 157326919
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 158127527
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;propylsilylidenezirconium(2+);dichloride
CID 172789683
bis(2-methylpropyl)silylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161159260
bis(4-phenylphenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 175806676
CID 172682458
CID 172682458
[(4-chlorophenyl)-(4-methylphenyl)methylidene]zirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 161220710
bis(3-chlorophenyl)methylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 162043172
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 161073857
1,3-bis(2-chlorophenyl)propan-2-ylidenezirconium(2+);cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159705917
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;zirconium(3+);dibromide
CID 172713577

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride (CID 162069707) is cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CC=[Zr+2].[Cl-].[Cl-].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride?
The InChIKey is ABRUJBLFTPHSGN-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C5H5.C2H4.2ClH.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;1-2-4-5-3-1;1-2;;;/h7,9-10,12-13H,11H2,1-6H3;1-5H;1H,2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride?
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride has a molecular weight of 532.71 g/mol, XLogP of 1.42, 0 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-1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride is sourced from PubChem (CID 162069707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).