1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine

C25H36AlNO — CID 140702846

IUPAC1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
SMILESC[C@H](/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O[Al](C)C)c1ccccc1
InChIInChI=1S/C23H31NO.2CH3.Al/c1-16(17-11-9-8-10-12-17)24-15-18-13-19(22(2,3)4)14-20(21(18)25)23(5,6)7;;;/h8-16,25H,1-7H3;2*1H3;/q;;;+1/p-1/b24-15+;;;/t16-;;;/m0.../s1
InChIKeySMUFOURHMDQIKH-HCYNZPRYSA-M
MW393.55 g/mol
LogP7.09
Rot. Bonds5

About 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine

1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine (PubChem CID 140702846) has the molecular formula C25H36AlNO and a molecular weight of 393.55 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine.

Molecular Properties

Compound Name1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
PubChem CID140702846
Molecular FormulaC25H36AlNO
Molecular Weight393.55 g/mol
Exact Mass393.26
IUPAC Name1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine
SMILESC[C@H](/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O[Al](C)C)c1ccccc1
InChIInChI=1S/C23H31NO.2CH3.Al/c1-16(17-11-9-8-10-12-17)24-15-18-13-19(22(2,3)4)14-20(21(18)25)23(5,6)7;;;/h8-16,25H,1-7H3;2*1H3;/q;;;+1/p-1/b24-15+;;;/t16-;;;/m0.../s1
InChIKeySMUFOURHMDQIKH-HCYNZPRYSA-M
XLogP7.09
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1S)-1-phenylethyl]methanimine?
The IUPAC name of 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine (CID 140702846) is 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine.
What is the SMILES notation for 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine?
The canonical SMILES for 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine is C[C@H](/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O[Al](C)C)c1ccccc1.
What is the InChIKey of 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine?
The InChIKey is SMUFOURHMDQIKH-HCYNZPRYSA-M. The full InChI is InChI=1S/C23H31NO.2CH3.Al/c1-16(17-11-9-8-10-12-17)24-15-18-13-19(22(2,3)4)14-20(21(18)25)23(5,6)7;;;/h8-16,25H,1-7H3;2*1H3;/q;;;+1/p-1/b24-15+;;;/t16-;;;/m0.../s1.
What are the key properties of 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine?
1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine has a molecular weight of 393.55 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-[(1S)-1-phenylethyl]methanimine is sourced from PubChem (CID 140702846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).