2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

C36H52N2O2 — CID 12073390

IUPAC2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H52N2O2/c1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12/h13-20,39-40H,21-23H2,1-12H3
InChIKeyVWOUDHQXPUAQQZ-UHFFFAOYSA-N
MW544.82 g/mol
LogP8.89
Rot. Bonds6

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 12073390) has the molecular formula C36H52N2O2 and a molecular weight of 544.82 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID12073390
Molecular FormulaC36H52N2O2
Molecular Weight544.82 g/mol
Exact Mass544.40
IUPAC Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H52N2O2/c1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12/h13-20,39-40H,21-23H2,1-12H3
InChIKeyVWOUDHQXPUAQQZ-UHFFFAOYSA-N
XLogP8.89
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.82
LogP ≤ 58.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Dihydroxydiphenyl(2-pyridyl)methane
CID 69046
NoName_714
CID 135489221
CU-CPT9b
CID 135567366
5-(1,1-Dimethyl-heptyl)-2-pyridin-3-yl-phenol
CID 11551123
3-[5-(3-Hydroxyphenyl)pyridin-2-yl]phenol
CID 25093398
2,6-Difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]pyridin-3-yl]phenol
CID 73010393
3-(2,4-Dihydroxybenzylidene)anabaseine
CID 135461178
4-[2-(2-Pyridinyl)ethyl]phenol
CID 279650
2-({[(Pyridin-2-yl)methyl]amino}methyl)phenol
CID 3924669
4-(Pyridin-2-ylmethyl)phenol
CID 603599
trans-6-[1-Ethyl-2-(4-hydroxy-phenyl)-propyl]-pyridin-3-ol
CID 44224542
trans-6-[1-Ethyl-2-(4-hydroxy-phenyl)-butyl]-pyridin-3-ol
CID 44224544

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol (CID 12073390) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is VWOUDHQXPUAQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O2/c1-33(2,3)26-17-24(31(39)29(19-26)35(7,8)9)21-38(23-28-15-13-14-16-37-28)22-25-18-27(34(4,5)6)20-30(32(25)40)36(10,11)12/h13-20,39-40H,21-23H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol?
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 544.82 g/mol, XLogP of 8.89, 6 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-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 12073390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).