2-(benzhydryliminomethyl)-4,6-ditert-butylphenol

C28H33NO — CID 135516520

IUPAC2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/C(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H33NO/c1-27(2,3)23-17-22(26(30)24(18-23)28(4,5)6)19-29-25(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-19,25,30H,1-6H3/b29-19+
InChIKeyYITPSCAVWWDRJQ-VUTHCHCSSA-N
MW399.58 g/mol
LogP7.20
Rot. Bonds4

About 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol

2-(benzhydryliminomethyl)-4,6-ditert-butylphenol (PubChem CID 135516520) has the molecular formula C28H33NO and a molecular weight of 399.58 g/mol. Its IUPAC name is 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
PubChem CID135516520
Molecular FormulaC28H33NO
Molecular Weight399.58 g/mol
Exact Mass399.26
IUPAC Name2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(/C=N/C(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H33NO/c1-27(2,3)23-17-22(26(30)24(18-23)28(4,5)6)19-29-25(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-19,25,30H,1-6H3/b29-19+
InChIKeyYITPSCAVWWDRJQ-VUTHCHCSSA-N
XLogP7.20
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.58
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
2,4-ditert-butyl-6-[[(1R,2R)-2-(1,3-dihydroisoindol-2-yl)-1,2-diphenylethyl]iminomethyl]phenol
CID 136880146
(2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 136740415
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-sulfanylphenyl)iminomethyl]phenol;titanium
CID 160643890
(2S)-N-benzhydryl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-methylbutane-1-sulfonamide
CID 136786532
2,4-ditert-butyl-6-[[(2R)-1-hydroxy-2-phenylpropan-2-yl]iminomethyl]phenol
CID 136693869
dicopper;bis(2-(benzhydryliminomethyl)-4,6-ditert-butylphenolate);bis(2-(dimethylamino)ethanolate)
CID 139173115
[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]aluminum(2+)
CID 173083776
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135980173
1-[(Z)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-3-phenylurea
CID 136690347
2-[[(1R)-2-hydroxy-1-phenylethyl]iminomethyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 136760092

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol?
The IUPAC name of 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol (CID 135516520) is 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol.
What is the SMILES notation for 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol?
The canonical SMILES for 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol is CC(C)(C)c1cc(/C=N/C(c2ccccc2)c2ccccc2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol?
The InChIKey is YITPSCAVWWDRJQ-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H33NO/c1-27(2,3)23-17-22(26(30)24(18-23)28(4,5)6)19-29-25(20-13-9-7-10-14-20)21-15-11-8-12-16-21/h7-19,25,30H,1-6H3/b29-19+.
What are the key properties of 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol?
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol has a molecular weight of 399.58 g/mol, XLogP of 7.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydryliminomethyl)-4,6-ditert-butylphenol is sourced from PubChem (CID 135516520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).