1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine

C29H36AlNO2 — CID 16687406

IUPAC1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine
SMILESC[Al](C)Oc1c(/C=N/c2ccccc2Oc2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H31NO2.2CH3.Al/c1-26(2,3)20-16-19(25(29)22(17-20)27(4,5)6)18-28-23-14-10-11-15-24(23)30-21-12-8-7-9-13-21;;;/h7-18,29H,1-6H3;2*1H3;/q;;;+1/p-1/b28-18+;;;
InChIKeyKNOAJTOJIZJPQM-SPFPQBDISA-M
MW457.59 g/mol
LogP8.45
Rot. Bonds6

About 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine

1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine (PubChem CID 16687406) has the molecular formula C29H36AlNO2 and a molecular weight of 457.59 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine
PubChem CID16687406
Molecular FormulaC29H36AlNO2
Molecular Weight457.59 g/mol
Exact Mass457.26
IUPAC Name1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine
SMILESC[Al](C)Oc1c(/C=N/c2ccccc2Oc2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C27H31NO2.2CH3.Al/c1-26(2,3)20-16-19(25(29)22(17-20)27(4,5)6)18-28-23-14-10-11-15-24(23)30-21-12-8-7-9-13-21;;;/h7-18,29H,1-6H3;2*1H3;/q;;;+1/p-1/b28-18+;;;
InChIKeyKNOAJTOJIZJPQM-SPFPQBDISA-M
XLogP8.45
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine?
The IUPAC name of 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine (CID 16687406) is 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine?
The canonical SMILES for 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine is C[Al](C)Oc1c(/C=N/c2ccccc2Oc2ccccc2)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine?
The InChIKey is KNOAJTOJIZJPQM-SPFPQBDISA-M. The full InChI is InChI=1S/C27H31NO2.2CH3.Al/c1-26(2,3)20-16-19(25(29)22(17-20)27(4,5)6)18-28-23-14-10-11-15-24(23)30-21-12-8-7-9-13-21;;;/h7-18,29H,1-6H3;2*1H3;/q;;;+1/p-1/b28-18+;;;.
What are the key properties of 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine?
1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine has a molecular weight of 457.59 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine is sourced from PubChem (CID 16687406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).