bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane

C34H55AlO3 — CID 22607035

IUPACbis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane
SMILESCc1cc(C(C)(C)C)c(O[Al](Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/2C15H24O.C4H9O.Al/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-4(2,3)5;/h2*8-9,16H,1-7H3;1-3H3;/q;;-1;+3/p-2
InChIKeyZZIJPTKOMMLWQL-UHFFFAOYSA-L
MW538.79 g/mol
LogP9.75
Rot. Bonds5

About bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane

bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane (PubChem CID 22607035) has the molecular formula C34H55AlO3 and a molecular weight of 538.79 g/mol. Its IUPAC name is bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane.

Molecular Properties

Compound Namebis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane
PubChem CID22607035
Molecular FormulaC34H55AlO3
Molecular Weight538.79 g/mol
Exact Mass538.40
IUPAC Namebis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane
SMILESCc1cc(C(C)(C)C)c(O[Al](Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)OC(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/2C15H24O.C4H9O.Al/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-4(2,3)5;/h2*8-9,16H,1-7H3;1-3H3;/q;;-1;+3/p-2
InChIKeyZZIJPTKOMMLWQL-UHFFFAOYSA-L
XLogP9.75
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.79
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane?
The IUPAC name of bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane (CID 22607035) is bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane.
What is the SMILES notation for bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane?
The canonical SMILES for bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane is Cc1cc(C(C)(C)C)c(O[Al](Oc2c(C(C)(C)C)cc(C)cc2C(C)(C)C)OC(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane?
The InChIKey is ZZIJPTKOMMLWQL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H24O.C4H9O.Al/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-4(2,3)5;/h2*8-9,16H,1-7H3;1-3H3;/q;;-1;+3/p-2.
What are the key properties of bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane?
bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane has a molecular weight of 538.79 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane is sourced from PubChem (CID 22607035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).