2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate

C39H61MnN2O5 — CID 139167409

IUPAC2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate
SMILESCC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CO.CO.C[O-].[Mn+3]
InChIInChI=1S/C36H52N2O2.2CH4O.CH3O.Mn/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;3*1-2;/h13-20,39-40H,21-23H2,1-12H3;2*2H,1H3;1H3;/q;;;-1;+3/p-2
InChIKeyYLQNXOJCSKIBNW-UHFFFAOYSA-L
MW692.86 g/mol
LogP5.81
Rot. Bonds6

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate (PubChem CID 139167409) has the molecular formula C39H61MnN2O5 and a molecular weight of 692.86 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate
PubChem CID139167409
Molecular FormulaC39H61MnN2O5
Molecular Weight692.86 g/mol
Exact Mass692.40
IUPAC Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate
SMILESCC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CO.CO.C[O-].[Mn+3]
InChIInChI=1S/C36H52N2O2.2CH4O.CH3O.Mn/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;3*1-2;/h13-20,39-40H,21-23H2,1-12H3;2*2H,1H3;1H3;/q;;;-1;+3/p-2
InChIKeyYLQNXOJCSKIBNW-UHFFFAOYSA-L
XLogP5.81
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate with MolForge

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Launch Full Analysis

Related Compounds

Copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate
CID 139170909
2-[Bis(2-hydroxy-3,5-di-t-butylbenzyl)aminomethyl]pyridine
CID 12073390
2,6-Bis{bis(2-pyridylmethyl)aminomethyl}-4-t-butylphenol
CID 12125964
2,4-Ditert-butyl-6-pyridin-2-ylphenol
CID 139118275
[Bis(2-pyridylmethyl)(3,5-di-tert-butyl-2-hydroxybenzyl)amine]
CID 11395968
2-((Bis(pyridin-2-ylmethyl)amino)methyl)-6-(((2-hydroxybenzyl)(pyridin-2-ylmethyl)amino)methyl)-4-methylphenol
CID 11445866
2-[[Benzyl(pyridin-2-ylmethyl)amino]methyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenol
CID 12105606
2-[[Bis(2-pyridin-2-ylethyl)amino]methyl]-4,6-ditert-butylphenol
CID 15502574
2,4-Ditert-butyl-6-[[(6-methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15886611
2,4-Ditert-butyl-6-[[2-(1-methylindol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91456218
2,4-Ditert-butyl-6-[[octadecyl(pyridin-2-ylmethyl)amino]methyl]phenol
CID 101961401
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-4-methyl-6-tritylphenol
CID 102128798

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate?
The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate (CID 139167409) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate?
The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate is CC(C)(C)c1cc(CN(Cc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CO.CO.C[O-].[Mn+3].
What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate?
The InChIKey is YLQNXOJCSKIBNW-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H52N2O2.2CH4O.CH3O.Mn/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;3*1-2;/h13-20,39-40H,21-23H2,1-12H3;2*2H,1H3;1H3;/q;;;-1;+3/p-2.
What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate?
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate has a molecular weight of 692.86 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate is sourced from PubChem (CID 139167409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).