2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium

C32H50N3O3V-5 — CID 139133767

IUPAC2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium
SMILESCC(C)(C)c1cc([N-]CCNCCNc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-2].[V]
InChIInChI=1S/C32H52N3O2.O.V/c1-29(2,3)21-17-23(31(7,8)9)27(36)25(19-21)34-15-13-33-14-16-35-26-20-22(30(4,5)6)18-24(28(26)37)32(10,11)12;;/h17-20,33-34,36-37H,13-16H2,1-12H3;;/q-1;-2;/p-2
InChIKeyWSNIISKOMLGGTL-UHFFFAOYSA-L
MW575.71 g/mol
LogP6.61
Rot. Bonds8

About 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium

2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium (PubChem CID 139133767) has the molecular formula C32H50N3O3V-5 and a molecular weight of 575.71 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium
PubChem CID139133767
Molecular FormulaC32H50N3O3V-5
Molecular Weight575.71 g/mol
Exact Mass575.33
IUPAC Name2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium
SMILESCC(C)(C)c1cc([N-]CCNCCNc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-2].[V]
InChIInChI=1S/C32H52N3O2.O.V/c1-29(2,3)21-17-23(31(7,8)9)27(36)25(19-21)34-15-13-33-14-16-35-26-20-22(30(4,5)6)18-24(28(26)37)32(10,11)12;;/h17-20,33-34,36-37H,13-16H2,1-12H3;;/q-1;-2;/p-2
InChIKeyWSNIISKOMLGGTL-UHFFFAOYSA-L
XLogP6.61
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-(3,5-ditert-butyl-2-oxidophenyl)azanidylphenolate;bis(2-methylpropan-2-olate);pentane;tantalum(5+)
CID 139136229
bis(2-amino-4,6-ditert-butylphenolate);cobalt(2+)
CID 24809192
chromium(2+);bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54696006
zinc bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54686148
2-[[4,7-bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-4,6-ditert-butylphenolate
CID 102448277
2-[[bis[(3,5-ditert-butyl-2-oxidophenyl)methyl]amino]methyl]-4,6-ditert-butylphenolate;hafnium(4+);propan-2-olate
CID 24853825
cobalt(2+);2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 25209236
zinc 2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]phenolate
CID 24938861
1-chloro-1-(2,4,6-tritert-butylphenyl)phosphanylidenebutan-2-one
CID 134920180
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
bis(2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);bis(oxygen(2-));bis(titanium(4+))
CID 11615085
tris(2,4-ditert-butyl-6-[[[(1S,2S)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylamino]cyclohexyl]amino]methyl]phenolate);bis(manganese(3+));chloride
CID 173292750

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium?
The IUPAC name of 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium (CID 139133767) is 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium.
What is the SMILES notation for 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium?
The canonical SMILES for 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium is CC(C)(C)c1cc([N-]CCNCCNc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-2].[V].
What is the InChIKey of 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium?
The InChIKey is WSNIISKOMLGGTL-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H52N3O2.O.V/c1-29(2,3)21-17-23(31(7,8)9)27(36)25(19-21)34-15-13-33-14-16-35-26-20-22(30(4,5)6)18-24(28(26)37)32(10,11)12;;/h17-20,33-34,36-37H,13-16H2,1-12H3;;/q-1;-2;/p-2.
What are the key properties of 2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium?
2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium has a molecular weight of 575.71 g/mol, XLogP of 6.61, 8 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-[2-[2-(3,5-ditert-butyl-2-oxidophenyl)azanidylethylamino]ethylamino]phenolate;oxygen(2-);vanadium is sourced from PubChem (CID 139133767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).