2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium

C40H63N2O6V-5 — CID 139167104

IUPAC2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium
SMILESCC(C)(C)c1cc(CN(CCc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CO.CO.C[O-].[O-2].[V]
InChIInChI=1S/C37H54N2O2.2CH4O.CH3O.O.V/c1-34(2,3)27-19-25(32(40)30(21-27)36(7,8)9)23-39(18-16-29-15-13-14-17-38-29)24-26-20-28(35(4,5)6)22-31(33(26)41)37(10,11)12;3*1-2;;/h13-15,17,19-22,40-41H,16,18,23-24H2,1-12H3;2*2H,1H3;1H3;;/q;;;-1;-2;/p-2
InChIKeyDANQKYCBVGJYPU-UHFFFAOYSA-L
MW718.90 g/mol
LogP5.74
Rot. Bonds7

About 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium

2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium (PubChem CID 139167104) has the molecular formula C40H63N2O6V-5 and a molecular weight of 718.90 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium
PubChem CID139167104
Molecular FormulaC40H63N2O6V-5
Molecular Weight718.90 g/mol
Exact Mass718.42
IUPAC Name2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium
SMILESCC(C)(C)c1cc(CN(CCc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CO.CO.C[O-].[O-2].[V]
InChIInChI=1S/C37H54N2O2.2CH4O.CH3O.O.V/c1-34(2,3)27-19-25(32(40)30(21-27)36(7,8)9)23-39(18-16-29-15-13-14-17-38-29)24-26-20-28(35(4,5)6)22-31(33(26)41)37(10,11)12;3*1-2;;/h13-15,17,19-22,40-41H,16,18,23-24H2,1-12H3;2*2H,1H3;1H3;;/q;;;-1;-2;/p-2
InChIKeyDANQKYCBVGJYPU-UHFFFAOYSA-L
XLogP5.74
TPSA154.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dizinc;bis(2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate);bis(bis(trimethylsilyl)azanide)
CID 139175742
2-tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139161573
2,4-ditert-butyl-6-[[2-(1H-indol-3-yl)ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 91381800
2-[[2-[2-[2-[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]ethoxy]ethoxy]ethyl-[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;tetrakis(2,2-dimethylpropan-1-olate);bis(titanium(4+))
CID 139137985
2-[[bis(2-pyridin-2-ylethyl)amino]methyl]phenol
CID 15244964
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;cyclohepta-2,4,6-triene-1,2-diolate;titanium(4+)
CID 139126212
bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate);hexane;tetrakis(oxygen(2-));bis(pyridine);uranium
CID 139180969
3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
CID 102423910
acetonitrile;2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-propylamino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139160235
N-[(6-methyl-2-pyridinyl)methyl]-2-pyridin-2-yl-N-(pyridin-2-ylmethyl)ethanamine
CID 19046925
zinc;2-pyridin-2-yl-N,N-bis(2-pyridin-2-ylethyl)ethanamine;diperchlorate
CID 139055995
3,3-dimethyl-4-[methyl(2-pyridin-2-ylethyl)amino]butan-2-ol
CID 66454768

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium?
The IUPAC name of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium (CID 139167104) is 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium?
The canonical SMILES for 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium is CC(C)(C)c1cc(CN(CCc2ccccn2)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CO.CO.C[O-].[O-2].[V].
What is the InChIKey of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium?
The InChIKey is DANQKYCBVGJYPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C37H54N2O2.2CH4O.CH3O.O.V/c1-34(2,3)27-19-25(32(40)30(21-27)36(7,8)9)23-39(18-16-29-15-13-14-17-38-29)24-26-20-28(35(4,5)6)22-31(33(26)41)37(10,11)12;3*1-2;;/h13-15,17,19-22,40-41H,16,18,23-24H2,1-12H3;2*2H,1H3;1H3;;/q;;;-1;-2;/p-2.
What are the key properties of 2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium?
2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium has a molecular weight of 718.90 g/mol, XLogP of 5.74, 7 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-(2-pyridin-2-ylethyl)amino]methyl]phenolate;methanol;methanolate;oxygen(2-);vanadium is sourced from PubChem (CID 139167104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).