2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)

C36H38N2O3V — CID 139057710

IUPAC2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
SMILESCC(C)(C)c1cccc(/C=N/[C@H](c2ccccc2)[C@@H](/N=C/c2cccc(C(C)(C)C)c2[O-])c2ccccc2)c1[O-].[O-2].[V+4]
InChIInChI=1S/C36H40N2O2.O.V/c1-35(2,3)29-21-13-19-27(33(29)39)23-37-31(25-15-9-7-10-16-25)32(26-17-11-8-12-18-26)38-24-28-20-14-22-30(34(28)40)36(4,5)6;;/h7-24,31-32,39-40H,1-6H3;;/q;-2;+4/p-2/b37-23+,38-24+;;/t31-,32+;;
InChIKeyGRXKBPWGALDWQF-SNTWSBKXSA-L
MW597.66 g/mol
LogP7.33
Rot. Bonds7

About 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)

2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) (PubChem CID 139057710) has the molecular formula C36H38N2O3V and a molecular weight of 597.66 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+).

Molecular Properties

Compound Name2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
PubChem CID139057710
Molecular FormulaC36H38N2O3V
Molecular Weight597.66 g/mol
Exact Mass597.23
IUPAC Name2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)
SMILESCC(C)(C)c1cccc(/C=N/[C@H](c2ccccc2)[C@@H](/N=C/c2cccc(C(C)(C)C)c2[O-])c2ccccc2)c1[O-].[O-2].[V+4]
InChIInChI=1S/C36H40N2O2.O.V/c1-35(2,3)29-21-13-19-27(33(29)39)23-37-31(25-15-9-7-10-16-25)32(26-17-11-8-12-18-26)38-24-28-20-14-22-30(34(28)40)36(4,5)6;;/h7-24,31-32,39-40H,1-6H3;;/q;-2;+4/p-2/b37-23+,38-24+;;/t31-,32+;;
InChIKeyGRXKBPWGALDWQF-SNTWSBKXSA-L
XLogP7.33
TPSA99.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol;oxomanganese
CID 139264727
potassium;holmium(3+);bis(2-[[(1R,2R)-2-[(2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate)
CID 139247890
2,4-ditert-butyl-6-[(2-hydroxy-1,2-diphenylethyl)iminomethyl]phenol
CID 135588587
benzene;octakis(2,6-ditert-butylphenolate);tetrakis(uranium(2+))
CID 139040418
2-chloro-6-[[(1S,2S)-2-[(3-chloro-2-hydroxyphenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenol
CID 139203856
1-(2-diphenylphosphanylphenyl)-N-[(2R)-2-[(2-diphenylphosphanylphenyl)methylideneamino]-1,2-diphenylethyl]methanimine
CID 59365608
2-[[1-[(2-hydroxyphenyl)methylideneamino]-1-phenylpropan-2-yl]iminomethyl]phenol
CID 154704907
2-tert-butyl-6-[[2-[(3-tert-butyl-2-hydroxy-5-nitrophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264646
sodium 2,6-ditert-butylphenolate
CID 23662146
4-tert-butyl-2-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]iminomethyl]phenol
CID 135512991
bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene
CID 139147094
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)?
The IUPAC name of 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) (CID 139057710) is 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+).
What is the SMILES notation for 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)?
The canonical SMILES for 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) is CC(C)(C)c1cccc(/C=N/[C@H](c2ccccc2)[C@@H](/N=C/c2cccc(C(C)(C)C)c2[O-])c2ccccc2)c1[O-].[O-2].[V+4].
What is the InChIKey of 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)?
The InChIKey is GRXKBPWGALDWQF-SNTWSBKXSA-L. The full InChI is InChI=1S/C36H40N2O2.O.V/c1-35(2,3)29-21-13-19-27(33(29)39)23-37-31(25-15-9-7-10-16-25)32(26-17-11-8-12-18-26)38-24-28-20-14-22-30(34(28)40)36(4,5)6;;/h7-24,31-32,39-40H,1-6H3;;/q;-2;+4/p-2/b37-23+,38-24+;;/t31-,32+;;.
What are the key properties of 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+)?
2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) has a molecular weight of 597.66 g/mol, XLogP of 7.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(1S,2R)-2-[(3-tert-butyl-2-oxidophenyl)methylideneamino]-1,2-diphenylethyl]iminomethyl]phenolate;oxygen(2-);vanadium(4+) is sourced from PubChem (CID 139057710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).