2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride

C31H32Cl2Zr-2 — CID 87070538

IUPAC2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H15.C8H8.2ClH.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;1-2-8-6-4-3-5-7-8;;;/h1-9H;6-8H,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPWQBHKCBUSGTNL-UHFFFAOYSA-L
MW566.73 g/mol
LogP2.46
Rot. Bonds1

About 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride

2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride (PubChem CID 87070538) has the molecular formula C31H32Cl2Zr-2 and a molecular weight of 566.73 g/mol. Its IUPAC name is 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
PubChem CID87070538
Molecular FormulaC31H32Cl2Zr-2
Molecular Weight566.73 g/mol
Exact Mass564.09
IUPAC Name2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccccc1.CC1[C-]=CC(C(C)(C)C)=C1.[Cl-].[Cl-].c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C10H15.C8H8.2ClH.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;1-2-8-6-4-3-5-7-8;;;/h1-9H;6-8H,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPWQBHKCBUSGTNL-UHFFFAOYSA-L
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride with MolForge

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Related Compounds

2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dihydrochloride
CID 87410136
3,6-bis(ethenyl)-9H-fluoren-9-ide;2-tert-butyl-5-methylcyclopenta-1,3-diene;1-phenylethylidenezirconium(2+);dichloride
CID 87449287
5-butyl-2-tert-butylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87215347
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
bis(4-chlorophenyl)methylidenezirconium(2+);2-tert-butyl-5-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87502773
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87466052
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-propylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87215874
CID 173156446
CID 173156446
CID 87448379
CID 87448379
benzhydrylidenezirconium(2+);9H-fluoren-9-ide;dichloride
CID 160997041
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-(3-methylcyclopenta-1,4-dien-1-yl)adamantane;dichloride
CID 87364227

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride (CID 87070538) is 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccccc1.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;1-phenylethylidenezirconium(2+);dichloride?
The InChIKey is PWQBHKCBUSGTNL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H15.C8H8.2ClH.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;1-2-8-6-4-3-5-7-8;;;/h1-9H;6-8H,1-4H3;3-7H,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride?
2-tert-butyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;1-phenylethylidenezirconium(2+);dichloride has a molecular weight of 566.73 g/mol, XLogP of 2.46, 1 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;1-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87070538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).