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

C32H34Cl2Zr-2 — CID 87466165

IUPACbenzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H19.C7H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-7-5-3-2-4-6-7;;;/h1-9H;8-9H,6H2,1-5H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeySPFJGVPVWRKTGQ-UHFFFAOYSA-L
MW580.75 g/mol
LogP2.85
Rot. Bonds2

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

benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (PubChem CID 87466165) has the molecular formula C32H34Cl2Zr-2 and a molecular weight of 580.75 g/mol. Its IUPAC name is benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebenzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
PubChem CID87466165
Molecular FormulaC32H34Cl2Zr-2
Molecular Weight580.75 g/mol
Exact Mass578.11
IUPAC Namebenzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
SMILESCCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12
InChIInChI=1S/C13H9.C12H19.C7H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-7-5-3-2-4-6-7;;;/h1-9H;8-9H,6H2,1-5H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeySPFJGVPVWRKTGQ-UHFFFAOYSA-L
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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

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Related Compounds

CID 173138301
CID 173138301
benzylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride
CID 87464855
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87466052
(4-tert-butylphenyl)methylidenezirconium(2+);(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;dichloride
CID 87466224
bis[(4-chlorophenyl)methylidene]zirconium;2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87465198
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87465783
2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride
CID 87466653
2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
CID 87466858
CID 173138235
CID 173138235
benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
CID 87466253
2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride
CID 87465211
benzhydrylidenezirconium(2+);2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
CID 87464992

Frequently Asked Questions

What is the IUPAC name of benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The IUPAC name of benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride (CID 87466165) is benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride.
What is the SMILES notation for benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The canonical SMILES for benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.c1ccc2c(c1)[cH-]c1ccccc12.
What is the InChIKey of benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
The InChIKey is SPFJGVPVWRKTGQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H19.C7H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-7-5-3-2-4-6-7;;;/h1-9H;8-9H,6H2,1-5H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride?
benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride has a molecular weight of 580.75 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87466165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).