tert-butylbenzene;oxido(oxo)alumane;zirconium(4+)

C10H14Al4O8Zr — CID 23336957

IUPACtert-butylbenzene;oxido(oxo)alumane;zirconium(4+)
SMILESCC(C)(C)c1ccccc1.O=[Al][O-].O=[Al][O-].O=[Al][O-].O=[Al][O-].[Zr+4]
InChIInChI=1S/C10H14.4Al.8O.Zr/c1-10(2,3)9-7-5-4-6-8-9;;;;;;;;;;;;;/h4-8H,1-3H3;;;;;;;;;;;;;/q;;;;;;;;;4*-1;+4
InChIKeyWKMUATZZUGDLNS-UHFFFAOYSA-N
MW461.37 g/mol
LogP-3.77
Rot. Bonds

About tert-butylbenzene;oxido(oxo)alumane;zirconium(4+)

tert-butylbenzene;oxido(oxo)alumane;zirconium(4+) (PubChem CID 23336957) has the molecular formula C10H14Al4O8Zr and a molecular weight of 461.37 g/mol. Its IUPAC name is tert-butylbenzene;oxido(oxo)alumane;zirconium(4+).

Molecular Properties

Compound Nametert-butylbenzene;oxido(oxo)alumane;zirconium(4+)
PubChem CID23336957
Molecular FormulaC10H14Al4O8Zr
Molecular Weight461.37 g/mol
Exact Mass459.90
IUPAC Nametert-butylbenzene;oxido(oxo)alumane;zirconium(4+)
SMILESCC(C)(C)c1ccccc1.O=[Al][O-].O=[Al][O-].O=[Al][O-].O=[Al][O-].[Zr+4]
InChIInChI=1S/C10H14.4Al.8O.Zr/c1-10(2,3)9-7-5-4-6-8-9;;;;;;;;;;;;;/h4-8H,1-3H3;;;;;;;;;;;;;/q;;;;;;;;;4*-1;+4
InChIKeyWKMUATZZUGDLNS-UHFFFAOYSA-N
XLogP-3.77
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.37
LogP ≤ 5-3.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butylbenzene;oxido(oxo)alumane;zirconium(4+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 171375456
CID 171375456
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;molecular nitrogen
CID 146464751
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
tert-butylbenzene;1,3,5-trimethylbenzene
CID 173429948
tert-butylbenzene;methanimine
CID 174908280
tert-butylbenzene;N,N-dimethylmethanamine;ethane
CID 158234617
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933
lithium;tert-butylbenzene;hydride;sulfuric acid
CID 173469295
tert-butylbenzene;1-tert-butyl-3,5-dimethylbenzene
CID 165052129
tris(tert-butylbenzene);ethane;toluene
CID 158234120

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;oxido(oxo)alumane;zirconium(4+)?
The IUPAC name of tert-butylbenzene;oxido(oxo)alumane;zirconium(4+) (CID 23336957) is tert-butylbenzene;oxido(oxo)alumane;zirconium(4+).
What is the SMILES notation for tert-butylbenzene;oxido(oxo)alumane;zirconium(4+)?
The canonical SMILES for tert-butylbenzene;oxido(oxo)alumane;zirconium(4+) is CC(C)(C)c1ccccc1.O=[Al][O-].O=[Al][O-].O=[Al][O-].O=[Al][O-].[Zr+4].
What is the InChIKey of tert-butylbenzene;oxido(oxo)alumane;zirconium(4+)?
The InChIKey is WKMUATZZUGDLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.4Al.8O.Zr/c1-10(2,3)9-7-5-4-6-8-9;;;;;;;;;;;;;/h4-8H,1-3H3;;;;;;;;;;;;;/q;;;;;;;;;4*-1;+4.
What are the key properties of tert-butylbenzene;oxido(oxo)alumane;zirconium(4+)?
tert-butylbenzene;oxido(oxo)alumane;zirconium(4+) has a molecular weight of 461.37 g/mol, XLogP of -3.77, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;oxido(oxo)alumane;zirconium(4+) is sourced from PubChem (CID 23336957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).