4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol

C28H33NO — CID 176907688

IUPAC4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN=C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H33NO/c1-27(2,3)23-17-20(18-24(26(23)30)28(4,5)6)19-29-25(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,30H,19H2,1-6H3
InChIKeyUXWOFTDFJPZQLE-UHFFFAOYSA-N
MW399.58 g/mol
LogP7.02
Rot. Bonds4

About 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol

4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol (PubChem CID 176907688) has the molecular formula C28H33NO and a molecular weight of 399.58 g/mol. Its IUPAC name is 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol
PubChem CID176907688
Molecular FormulaC28H33NO
Molecular Weight399.58 g/mol
Exact Mass399.26
IUPAC Name4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CN=C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H33NO/c1-27(2,3)23-17-20(18-24(26(23)30)28(4,5)6)19-29-25(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,30H,19H2,1-6H3
InChIKeyUXWOFTDFJPZQLE-UHFFFAOYSA-N
XLogP7.02
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 ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tris((3,5-ditert-butyl-4-hydroxyphenyl)methyl benzoate);phosphorous acid
CID 175341623
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018
4-[(E)-N-anilino-C-phenylcarbonimidoyl]-2,6-ditert-butylphenol
CID 135598899
1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione
CID 175357707
4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
2,6-ditert-butyl-4-(3-phenylprop-2-enyl)phenol
CID 54063316
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
4-[[(benzylideneamino)-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol
CID 3530551
benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium
CID 7444512
2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
3,5-ditert-butyl-4-hydroxy-N-(1-phenylpropylideneamino)benzamide
CID 139795293

Frequently Asked Questions

What is the IUPAC name of 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol (CID 176907688) is 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CN=C(c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol?
The InChIKey is UXWOFTDFJPZQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO/c1-27(2,3)23-17-20(18-24(26(23)30)28(4,5)6)19-29-25(21-13-9-7-10-14-21)22-15-11-8-12-16-22/h7-18,30H,19H2,1-6H3.
What are the key properties of 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol?
4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol has a molecular weight of 399.58 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 176907688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).