2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)

C41H52Zr — CID 173160689

IUPAC2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CCCC1[C-]=CC(C(C)(C)C)=C1
InChIInChI=1S/C21H25.C12H19.C8H8.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-8-6-4-3-5-7-8;/h7-10,12H,11H2,1-6H3;8-10H,5-6H2,1-4H3;3-7H,1H3;/q2*-1;;+2
InChIKeyYKRZBZSDNWPBNE-UHFFFAOYSA-N
MW636.09 g/mol
LogP11.17
Rot. Bonds3

About 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)

2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+) (PubChem CID 173160689) has the molecular formula C41H52Zr and a molecular weight of 636.09 g/mol. Its IUPAC name is 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+).

Molecular Properties

Compound Name2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)
PubChem CID173160689
Molecular FormulaC41H52Zr
Molecular Weight636.09 g/mol
Exact Mass634.31
IUPAC Name2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)
SMILESCC(=[Zr+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CCCC1[C-]=CC(C(C)(C)C)=C1
InChIInChI=1S/C21H25.C12H19.C8H8.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-8-6-4-3-5-7-8;/h7-10,12H,11H2,1-6H3;8-10H,5-6H2,1-4H3;3-7H,1H3;/q2*-1;;+2
InChIKeyYKRZBZSDNWPBNE-UHFFFAOYSA-N
XLogP11.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 511.17
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

2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
CID 87465116
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+);trimethyl-(3-methylcyclopenta-1,4-dien-1-yl)silane;dihydrochloride
CID 87140550
2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87215480
2-tert-butyl-5-ethylcyclopenta-1,3-diene;chlorobenzene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215861
benzene;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;2,7-dimethyl-1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87215654
benzhydrylidenezirconium(2+);3-tert-butyl-5-ethylcyclopentene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 159374563
dilithium bis(2,7-ditert-butyl-1,9-dihydrofluoren-1-ide)
CID 159501718
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87215683
bis(3-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-ethylcyclopenta-1,3-diene;2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87215510
benzhydrylidenezirconium(2+);5-butyl-2-tert-butylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-1,9-dihydrofluoren-1-ide;dichloride
CID 87215605
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride
CID 87466206
benzene;2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;2-tert-butyl-5-propylcyclopenta-1,3-diene;carbanide;methylidenezirconium;dihydrochloride
CID 87215863

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)?
The IUPAC name of 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+) (CID 173160689) is 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+).
What is the SMILES notation for 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)?
The canonical SMILES for 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+) is CC(=[Zr+2])c1ccccc1.CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.CCCC1[C-]=CC(C(C)(C)C)=C1.
What is the InChIKey of 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)?
The InChIKey is YKRZBZSDNWPBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C12H19.C8H8.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-5-6-10-7-8-11(9-10)12(2,3)4;1-2-8-6-4-3-5-7-8;/h7-10,12H,11H2,1-6H3;8-10H,5-6H2,1-4H3;3-7H,1H3;/q2*-1;;+2.
What are the key properties of 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+)?
2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+) has a molecular weight of 636.09 g/mol, XLogP of 11.17, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propylcyclopenta-1,3-diene;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylethylidenezirconium(2+) is sourced from PubChem (CID 173160689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).