2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol

C37H50AlClN2O2 — CID 155648257

IUPAC2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
SMILESC[Al](Cl)Oc1c(/C=N/c2ccccc2/N=C\c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H48N2O2.CH3.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;;/h13-22,39-40H,1-12H3;1H3;;1H/q;;+2;/p-2/b37-21-,38-22+;;;
InChIKeyWINHMWPUSGESEQ-LBBLRVHFSA-L
MW617.25 g/mol
LogP10.82
Rot. Bonds6

About 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol

2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol (PubChem CID 155648257) has the molecular formula C37H50AlClN2O2 and a molecular weight of 617.25 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
PubChem CID155648257
Molecular FormulaC37H50AlClN2O2
Molecular Weight617.25 g/mol
Exact Mass616.34
IUPAC Name2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol
SMILESC[Al](Cl)Oc1c(/C=N/c2ccccc2/N=C\c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H48N2O2.CH3.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;;/h13-22,39-40H,1-12H3;1H3;;1H/q;;+2;/p-2/b37-21-,38-22+;;;
InChIKeyWINHMWPUSGESEQ-LBBLRVHFSA-L
XLogP10.82
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.25
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
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
1-(3,5-ditert-butyl-2-dimethylalumanyloxyphenyl)-N-(2-phenoxyphenyl)methanimine
CID 16687406
2-tert-butyl-6-[[2-[(5-tert-butyl-2-hydroxy-3-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 158206188
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
3-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzaldehyde
CID 175778675
CID 162278985
CID 162278985
2,4-ditert-butyl-6-[(2-cyclopentylphenyl)iminomethyl]phenol
CID 137225849
2,4-ditert-butyl-6-[(2-phenylsulfanylphenyl)iminomethyl]phenol;trichlorotitanium
CID 135475785

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol (CID 155648257) is 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol is C[Al](Cl)Oc1c(/C=N/c2ccccc2/N=C\c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol?
The InChIKey is WINHMWPUSGESEQ-LBBLRVHFSA-L. The full InChI is InChI=1S/C36H48N2O2.CH3.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;;/h13-22,39-40H,1-12H3;1H3;;1H/q;;+2;/p-2/b37-21-,38-22+;;;.
What are the key properties of 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol has a molecular weight of 617.25 g/mol, XLogP of 10.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[2-[[3,5-ditert-butyl-2-[chloro(methyl)alumanyl]oxyphenyl]methylideneamino]phenyl]iminomethyl]phenol is sourced from PubChem (CID 155648257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).