bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium

C42H54AlN4O2+ — CID 16688684

IUPACbis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium
SMILESCC(C)(C)c1cc(/C=N\c2ccccc2N)c(O[Al+]Oc2c(/C=N/c3ccccc3N)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/2C21H28N2O.Al/c2*1-20(2,3)15-11-14(19(24)16(12-15)21(4,5)6)13-23-18-10-8-7-9-17(18)22;/h2*7-13,24H,22H2,1-6H3;/q;;+3/p-2/b23-13+;23-13-;
InChIKeyBXNGZVJQDJTORU-IBEPUFKFSA-L
MW673.90 g/mol
LogP10.53
Rot. Bonds8

About bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium

bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium (PubChem CID 16688684) has the molecular formula C42H54AlN4O2+ and a molecular weight of 673.90 g/mol. Its IUPAC name is bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium.

Molecular Properties

Compound Namebis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium
PubChem CID16688684
Molecular FormulaC42H54AlN4O2+
Molecular Weight673.90 g/mol
Exact Mass673.41
IUPAC Namebis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium
SMILESCC(C)(C)c1cc(/C=N\c2ccccc2N)c(O[Al+]Oc2c(/C=N/c3ccccc3N)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1
InChIInChI=1S/2C21H28N2O.Al/c2*1-20(2,3)15-11-14(19(24)16(12-15)21(4,5)6)13-23-18-10-8-7-9-17(18)22;/h2*7-13,24H,22H2,1-6H3;/q;;+3/p-2/b23-13+;23-13-;
InChIKeyBXNGZVJQDJTORU-IBEPUFKFSA-L
XLogP10.53
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.90
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
CID 155648257
1-(3,5-ditert-butyl-2-methoxyphenyl)-N-[2-(2,3,4,5,6-pentafluorophenoxy)phenyl]methanimine
CID 143795555
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine
CID 16687406
2,4-ditert-butyl-6-[[2-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenol
CID 137211461
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]benzaldehyde
CID 135980172
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
2-[(2-nitrosophenyl)methylideneamino]aniline
CID 59799408
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
CID 162278985
CID 162278985
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188

Frequently Asked Questions

What is the IUPAC name of bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium?
The IUPAC name of bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium (CID 16688684) is bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium.
What is the SMILES notation for bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium?
The canonical SMILES for bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium is CC(C)(C)c1cc(/C=N\c2ccccc2N)c(O[Al+]Oc2c(/C=N/c3ccccc3N)cc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1.
What is the InChIKey of bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium?
The InChIKey is BXNGZVJQDJTORU-IBEPUFKFSA-L. The full InChI is InChI=1S/2C21H28N2O.Al/c2*1-20(2,3)15-11-14(19(24)16(12-15)21(4,5)6)13-23-18-10-8-7-9-17(18)22;/h2*7-13,24H,22H2,1-6H3;/q;;+3/p-2/b23-13+;23-13-;.
What are the key properties of bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium?
bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium has a molecular weight of 673.90 g/mol, XLogP of 10.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[(2-aminophenyl)iminomethyl]-4,6-ditert-butylphenoxy]alumanylium is sourced from PubChem (CID 16688684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).