2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene

C51H66HfN2O2-2 — CID 140691855

IUPAC2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene
SMILESCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C37H52N2O2.2C7H7.Hf/c1-34(2,3)26-18-24(32(40)28(20-26)36(7,8)9)22-38-30-16-14-15-17-31(30)39(13)23-25-19-27(35(4,5)6)21-29(33(25)41)37(10,11)12;2*1-7-5-3-2-4-6-7;/h14-22,40-41H,23H2,1-13H3;2*2-6H,1H2;/q;2*-1;/b38-22+;;;
InChIKeyUXPPSRUJBFOOAN-AGLYTOGVSA-N
MW917.59 g/mol
LogP13.41
Rot. Bonds5

About 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene

2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene (PubChem CID 140691855) has the molecular formula C51H66HfN2O2-2 and a molecular weight of 917.59 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene
PubChem CID140691855
Molecular FormulaC51H66HfN2O2-2
Molecular Weight917.59 g/mol
Exact Mass918.46
IUPAC Name2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene
SMILESCN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf]
InChIInChI=1S/C37H52N2O2.2C7H7.Hf/c1-34(2,3)26-18-24(32(40)28(20-26)36(7,8)9)22-38-30-16-14-15-17-31(30)39(13)23-25-19-27(35(4,5)6)21-29(33(25)41)37(10,11)12;2*1-7-5-3-2-4-6-7;/h14-22,40-41H,23H2,1-13H3;2*2-6H,1H2;/q;2*-1;/b38-22+;;;
InChIKeyUXPPSRUJBFOOAN-AGLYTOGVSA-N
XLogP13.41
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.59
LogP ≤ 513.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methyl-methylamino]phenyl]iminomethyl]phenol;methanidylbenzene;titanium
CID 140691854
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-methylphenyl)iminomethyl]phenol
CID 135980173
2,4-ditert-butyl-6-[(2-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(2-methoxyethyl)amino]methyl]phenol);hafnium;methanidylbenzene;zirconium(3+)
CID 157214405
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;ethane;toluene
CID 143795526
2,4-ditert-butyl-6-[[2-(2,6-dimethylphenoxy)phenyl]iminomethyl]phenol;2,4-ditert-butyl-6-[[2-(N-methylanilino)phenyl]iminomethyl]phenol
CID 137057879
CID 162278985
CID 162278985
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-cyclopentylphenyl)iminomethyl]phenol
CID 137225849

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene (CID 140691855) is 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene is CN(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1ccccc1/N=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1O.[CH2-]c1ccccc1.[CH2-]c1ccccc1.[Hf].
What is the InChIKey of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene?
The InChIKey is UXPPSRUJBFOOAN-AGLYTOGVSA-N. The full InChI is InChI=1S/C37H52N2O2.2C7H7.Hf/c1-34(2,3)26-18-24(32(40)28(20-26)36(7,8)9)22-38-30-16-14-15-17-31(30)39(13)23-25-19-27(35(4,5)6)21-29(33(25)41)37(10,11)12;2*1-7-5-3-2-4-6-7;/h14-22,40-41H,23H2,1-13H3;2*2-6H,1H2;/q;2*-1;/b38-22+;;;.
What are the key properties of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene?
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene has a molecular weight of 917.59 g/mol, XLogP of 13.41, 5 rotatable bonds, 2 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-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol;hafnium;methanidylbenzene is sourced from PubChem (CID 140691855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).