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

C31H38Cl2Zr-2 — CID 158127527

IUPACcyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Cl-].[Cl-].[Zr+2]=C1CCCC1.c1cc[cH-]c1
InChIInChI=1S/C21H25.C5H8.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;2*1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-4H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHEIFLTVVRUUBNZ-UHFFFAOYSA-L
MW572.78 g/mol
LogP2.35
Rot. Bonds

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

cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 158127527) has the molecular formula C31H38Cl2Zr-2 and a molecular weight of 572.78 g/mol. Its IUPAC name is cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID158127527
Molecular FormulaC31H38Cl2Zr-2
Molecular Weight572.78 g/mol
Exact Mass570.14
IUPAC Namecyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Cl-].[Cl-].[Zr+2]=C1CCCC1.c1cc[cH-]c1
InChIInChI=1S/C21H25.C5H8.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;2*1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-4H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyHEIFLTVVRUUBNZ-UHFFFAOYSA-L
XLogP2.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.78
LogP ≤ 52.35
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;ethylidenezirconium(2+);dichloride
CID 162069707
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;silylidenehafnium(2+);dichloride
CID 157326919
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
cyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;[(4-ethylphenyl)-phenylmethylidene]zirconium(2+);dichloride
CID 161073857
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
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;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 158127527) is cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.[Cl-].[Cl-].[Zr+2]=C1CCCC1.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is HEIFLTVVRUUBNZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C5H8.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;2*1-2-4-5-3-1;;;/h7,9-10,12-13H,11H2,1-6H3;1-4H2;1-5H;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
cyclopenta-1,3-diene;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 572.78 g/mol, XLogP of 2.35, 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;cyclopentylidenezirconium(2+);3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 158127527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).