2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

C26H30Cl2Zr — CID 157489061

IUPAC2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
SMILESCCc1cc(C(C)(C)C)c(CC)[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H21.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-8-11(7-2)12(9-10)13(3,4)5;;;/h1-5,7-8H,9H2;8-9H,6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXBZHLAONQWNLHF-UHFFFAOYSA-L
MW504.66 g/mol
LogP0.89
Rot. Bonds2

About 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (PubChem CID 157489061) has the molecular formula C26H30Cl2Zr and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
PubChem CID157489061
Molecular FormulaC26H30Cl2Zr
Molecular Weight504.66 g/mol
Exact Mass502.08
IUPAC Name2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
SMILESCCc1cc(C(C)(C)C)c(CC)[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H21.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-8-11(7-2)12(9-10)13(3,4)5;;;/h1-5,7-8H,9H2;8-9H,6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXBZHLAONQWNLHF-UHFFFAOYSA-L
XLogP0.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 50.89
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-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride with MolForge

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Related Compounds

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CID 159339580
2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
CID 161020922
2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
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1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
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benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 131728641
bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157482325
bis(1,9-dihydrofluoren-1-ide);ethane;titanium(4+)
CID 19698863
1,9-dihydrofluoren-1-ide;titanium(4+);trifluoride
CID 173097726
bis(1,9-dihydrofluoren-1-ide);methane;zirconium(2+)
CID 22027323
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The IUPAC name of 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (CID 157489061) is 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is CCc1cc(C(C)(C)C)c(CC)[cH-]1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The InChIKey is XBZHLAONQWNLHF-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H21.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-8-11(7-2)12(9-10)13(3,4)5;;;/h1-5,7-8H,9H2;8-9H,6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride has a molecular weight of 504.66 g/mol, XLogP of 0.89, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 157489061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).