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

C35H51NO2S — CID 102048603

IUPAC2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN(Cc2cccs2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H51NO2S/c1-32(2,3)25-16-23(30(37)28(18-25)34(7,8)9)20-36(22-27-14-13-15-39-27)21-24-17-26(33(4,5)6)19-29(31(24)38)35(10,11)12/h13-19,37-38H,20-22H2,1-12H3
InChIKeyPMAAMMFVRPLVFP-UHFFFAOYSA-N
MW549.87 g/mol
LogP9.55
Rot. Bonds6

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

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol (PubChem CID 102048603) has the molecular formula C35H51NO2S and a molecular weight of 549.87 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
PubChem CID102048603
Molecular FormulaC35H51NO2S
Molecular Weight549.87 g/mol
Exact Mass549.36
IUPAC Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol
SMILESCC(C)(C)c1cc(CN(Cc2cccs2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H51NO2S/c1-32(2,3)25-16-23(30(37)28(18-25)34(7,8)9)20-36(22-27-14-13-15-39-27)21-24-17-26(33(4,5)6)19-29(31(24)38)35(10,11)12/h13-19,37-38H,20-22H2,1-12H3
InChIKeyPMAAMMFVRPLVFP-UHFFFAOYSA-N
XLogP9.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.87
LogP ≤ 59.55
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

2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
disodium;2-[carboxylatomethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]acetate
CID 102146107
2-[[bis[3-(dimethylamino)propyl]amino]methyl]-4,6-ditert-butylphenol
CID 30981664
2,4-ditert-butyl-6-thiophen-2-ylphenol
CID 89393414
[3-tert-butyl-5-[(dimethylamino)methyl]-4-hydroxyphenyl]-thiophen-2-ylmethanone;hydrochloride
CID 14751263
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
4-[1-[ethyl(thiophen-2-ylmethyl)amino]-2-methylpropan-2-yl]aniline
CID 80556236
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenol;methanidylbenzene;titanium(2+)
CID 11216462
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]amino]methyl]phenol
CID 139171103
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
methyl 3-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylpropanoate
CID 79619619

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol (CID 102048603) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol is CC(C)(C)c1cc(CN(Cc2cccs2)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-(thiophen-2-ylmethyl)amino]methyl]phenol?
The InChIKey is PMAAMMFVRPLVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51NO2S/c1-32(2,3)25-16-23(30(37)28(18-25)34(7,8)9)20-36(22-27-14-13-15-39-27)21-24-17-26(33(4,5)6)19-29(31(24)38)35(10,11)12/h13-19,37-38H,20-22H2,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol?
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-hydroxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]phenol has a molecular weight of 549.87 g/mol, XLogP of 9.55, 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-(thiophen-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 102048603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).