bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane

C36H59AlO2 — CID 141049928

IUPACbis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane
SMILESCCCCCC[Al](Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/2C15H24O.C6H13.Al/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-3-5-6-4-2;/h2*8-9,16H,1-7H3;1,3-6H2,2H3;/q;;;+2/p-2
InChIKeyRRHYDQKRIQMZRR-UHFFFAOYSA-L
MW550.85 g/mol
LogP11.02
Rot. Bonds9

About bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane

bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane (PubChem CID 141049928) has the molecular formula C36H59AlO2 and a molecular weight of 550.85 g/mol. Its IUPAC name is bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane.

Molecular Properties

Compound Namebis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane
PubChem CID141049928
Molecular FormulaC36H59AlO2
Molecular Weight550.85 g/mol
Exact Mass550.43
IUPAC Namebis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane
SMILESCCCCCC[Al](Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C
InChIInChI=1S/2C15H24O.C6H13.Al/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-3-5-6-4-2;/h2*8-9,16H,1-7H3;1,3-6H2,2H3;/q;;;+2/p-2
InChIKeyRRHYDQKRIQMZRR-UHFFFAOYSA-L
XLogP11.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.85
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-ditert-butyl-4-methylphenoxy)-dihexylalumane
CID 139981458
bis(2,6-ditert-butyl-4-methylphenoxy)-[(2-methylpropan-2-yl)oxy]alumane
CID 22607035
(3-tert-butyl-5-methyl-2-pentoxyphenyl)-chloro-diethylsilane
CID 69041583
[2-tert-butyl-6-(3-tert-butyl-2-diethylalumanyloxy-5-methylphenyl)sulfanyl-4-methylphenoxy]-diethylalumane
CID 87580527
2-tert-butyl-1,4-dimethylbenzene;pentane
CID 142249583
2-tert-butyl-4-methyl-6-pentylphenol
CID 58210348
(2,6-ditert-butyl-4-methylphenyl) propanoate
CID 5105672
ethane;2-hexoxy-1,3,5-trimethylbenzene
CID 143283157
(2-tert-butyl-4,6-dimethylphenoxy)-bis(2-methylpropyl)alumane
CID 139747426
1,3-ditert-butyl-5-ethynyl-2-hexoxybenzene
CID 102036487
[(2,6-ditert-butyl-4-methylphenoxy)-methylalumanyl] trifluoromethanesulfonate
CID 134992041
1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358497

Frequently Asked Questions

What is the IUPAC name of bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane?
The IUPAC name of bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane (CID 141049928) is bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane.
What is the SMILES notation for bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane?
The canonical SMILES for bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane is CCCCCC[Al](Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C.
What is the InChIKey of bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane?
The InChIKey is RRHYDQKRIQMZRR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H24O.C6H13.Al/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;1-3-5-6-4-2;/h2*8-9,16H,1-7H3;1,3-6H2,2H3;/q;;;+2/p-2.
What are the key properties of bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane?
bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane has a molecular weight of 550.85 g/mol, XLogP of 11.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-ditert-butyl-4-methylphenoxy)-hexylalumane is sourced from PubChem (CID 141049928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).