2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride

C26H32Cl2Zr — CID 87410136

IUPAC2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H15.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h1-9H;6-8H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyWBQBIEOYAQQQQB-UHFFFAOYSA-N
MW506.67 g/mol
LogP8.27
Rot. Bonds

About 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride

2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride (PubChem CID 87410136) has the molecular formula C26H32Cl2Zr and a molecular weight of 506.67 g/mol. Its IUPAC name is 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride.

Molecular Properties

Compound Name2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride
PubChem CID87410136
Molecular FormulaC26H32Cl2Zr
Molecular Weight506.67 g/mol
Exact Mass504.09
IUPAC Name2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride
SMILESCC(C)=[Zr+2].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H15.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h1-9H;6-8H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2
InChIKeyWBQBIEOYAQQQQB-UHFFFAOYSA-N
XLogP8.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 58.27
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-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87070538
3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
CID 87449287
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87466052
benzhydrylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;dichloride
CID 87215904
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87070828
5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87215347
bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87502773
(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87464901
CID 173156261
CID 173156261
CID 87449262
CID 87449262
2,7-ditert-butyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);2,3,5-trimethylcyclopenta-1,3-diene;dichloride
CID 87463652
2-tert-butyl-5-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-dimethyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87215921

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride?
The IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride (CID 87410136) is 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride.
What is the SMILES notation for 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride?
The canonical SMILES for 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride is CC(C)=[Zr+2].CC1[C-]=CC(C(C)(C)C)=C1.Cl.Cl.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride?
The InChIKey is WBQBIEOYAQQQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9.C10H15.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;1-3-2;;;/h1-9H;6-8H,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2.
What are the key properties of 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride?
2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride has a molecular weight of 506.67 g/mol, XLogP of 8.27, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride is sourced from PubChem (CID 87410136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).