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

C37H52N2O2 — CID 136700453

IUPAC2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol
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
InChIInChI=1S/C37H52N2O2/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/h14-22,40-41H,23H2,1-13H3/b38-22+
InChIKeyHMMDVDALEXYKKN-NNLKUIAGSA-N
MW556.84 g/mol
LogP9.67
Rot. Bonds5

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

2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol (PubChem CID 136700453) has the molecular formula C37H52N2O2 and a molecular weight of 556.84 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol
PubChem CID136700453
Molecular FormulaC37H52N2O2
Molecular Weight556.84 g/mol
Exact Mass556.40
IUPAC Name2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol
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
InChIInChI=1S/C37H52N2O2/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/h14-22,40-41H,23H2,1-13H3/b38-22+
InChIKeyHMMDVDALEXYKKN-NNLKUIAGSA-N
XLogP9.67
TPSA56.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 59.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 241399
CID 241399
CID 818460
CID 818460
CID 3245253
CID 3245253
CID 3349855
CID 3349855
CID 577883
CID 577883
CID 256061
CID 256061
CID 145302422
CID 145302422
CID 242771
CID 242771
CID 135965900
CID 135965900
CID 145952924
CID 145952924
CID 171344100
CID 171344100
CID 171347348
CID 171347348

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?
The IUPAC name of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol (CID 136700453) is 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol 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.
What is the InChIKey of 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol?
The InChIKey is HMMDVDALEXYKKN-NNLKUIAGSA-N. The full InChI is InChI=1S/C37H52N2O2/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/h14-22,40-41H,23H2,1-13H3/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?
2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-N-methylanilino]methyl]phenol has a molecular weight of 556.84 g/mol, XLogP of 9.67, 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 is sourced from PubChem (CID 136700453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).