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

C30H40N2OS — CID 101353983

IUPAC2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol
SMILESCc1cccc(CN(CCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)Cc2ccccn2)c1
InChIInChI=1S/C30H40N2OS/c1-22-11-10-12-23(17-22)20-32(21-25-13-8-9-14-31-25)15-16-34-27-19-24(29(2,3)4)18-26(28(27)33)30(5,6)7/h8-14,17-19,33H,15-16,20-21H2,1-7H3
InChIKeyZFSCJAFXXWTEQV-UHFFFAOYSA-N
MW476.73 g/mol
LogP7.49
Rot. Bonds8

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

2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol (PubChem CID 101353983) has the molecular formula C30H40N2OS and a molecular weight of 476.73 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol
PubChem CID101353983
Molecular FormulaC30H40N2OS
Molecular Weight476.73 g/mol
Exact Mass476.29
IUPAC Name2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol
SMILESCc1cccc(CN(CCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)Cc2ccccn2)c1
InChIInChI=1S/C30H40N2OS/c1-22-11-10-12-23(17-22)20-32(21-25-13-8-9-14-31-25)15-16-34-27-19-24(29(2,3)4)18-26(28(27)33)30(5,6)7/h8-14,17-19,33H,15-16,20-21H2,1-7H3
InChIKeyZFSCJAFXXWTEQV-UHFFFAOYSA-N
XLogP7.49
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tetracopper;tetrakis(2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiolate);tetraperchlorate
CID 139120118
3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
CID 102423910
3-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]-1-piperazin-1-ylpropan-1-one
CID 120982668
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium
CID 11192864
2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91381800
2-phenylsulfanyl-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 140747992
2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol
CID 15532866
copper 2-tert-butyl-4-fluoro-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 71816328
dizinc;bis(2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate);bis(bis(trimethylsilyl)azanide)
CID 139175742
3-amino-2-methyl-N-[(3-methylphenyl)methyl]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 119878011
2-[[bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-nitrophenol
CID 91537531
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol (CID 101353983) is 2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol is Cc1cccc(CN(CCSc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)Cc2ccccn2)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol?
The InChIKey is ZFSCJAFXXWTEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2OS/c1-22-11-10-12-23(17-22)20-32(21-25-13-8-9-14-31-25)15-16-34-27-19-24(29(2,3)4)18-26(28(27)33)30(5,6)7/h8-14,17-19,33H,15-16,20-21H2,1-7H3.
What are the key properties of 2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol?
2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol has a molecular weight of 476.73 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[2-[(3-methylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethylsulfanyl]phenol is sourced from PubChem (CID 101353983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).