2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

C26H30Cl2Zr-2 — CID 23124280

IUPAC2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC1=CC[C-]=C1C(C)(C)C.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-5-7-9(8)10(2,3)4;1-3-2;;;/h1-5,7-8H,9H2;6H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUVDQQAMCHWHFMX-UHFFFAOYSA-L
MW504.66 g/mol
LogP0.92
Rot. Bonds

About 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride

2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 23124280) has the molecular formula C26H30Cl2Zr-2 and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
PubChem CID23124280
Molecular FormulaC26H30Cl2Zr-2
Molecular Weight504.66 g/mol
Exact Mass502.08
IUPAC Name2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CC1=CC[C-]=C1C(C)(C)C.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.C3H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-5-7-9(8)10(2,3)4;1-3-2;;;/h1-5,7-8H,9H2;6H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUVDQQAMCHWHFMX-UHFFFAOYSA-L
XLogP0.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 23124280) is 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CC1=CC[C-]=C1C(C)(C)C.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is UVDQQAMCHWHFMX-UHFFFAOYSA-L. 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;1-8-6-5-7-9(8)10(2,3)4;1-3-2;;;/h1-5,7-8H,9H2;6H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride?
2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 504.66 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 23124280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).