2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium

C32H33N2O5V-5 — CID 139177611

IUPAC2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium
SMILESCC(C)(C)c1cc(O)c([O-])c(C(C)(C)C)c1.[O-2].[O-]/C(=N\N=C\c1c([O-])ccc2ccccc12)c1ccccc1.[V]
InChIInChI=1S/C18H14N2O2.C14H22O2.O.V/c21-17-11-10-13-6-4-5-9-15(13)16(17)12-19-20-18(22)14-7-2-1-3-8-14;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;;/h1-12,21H,(H,20,22);7-8,15-16H,1-6H3;;/q;;-2;/p-3/b19-12+;;;
InChIKeyFPBISONUSJXIDR-VEWWMAHHSA-K
MW576.57 g/mol
LogP4.99
Rot. Bonds3

About 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium

2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium (PubChem CID 139177611) has the molecular formula C32H33N2O5V-5 and a molecular weight of 576.57 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium
PubChem CID139177611
Molecular FormulaC32H33N2O5V-5
Molecular Weight576.57 g/mol
Exact Mass576.19
IUPAC Name2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium
SMILESCC(C)(C)c1cc(O)c([O-])c(C(C)(C)C)c1.[O-2].[O-]/C(=N\N=C\c1c([O-])ccc2ccccc12)c1ccccc1.[V]
InChIInChI=1S/C18H14N2O2.C14H22O2.O.V/c21-17-11-10-13-6-4-5-9-15(13)16(17)12-19-20-18(22)14-7-2-1-3-8-14;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;;/h1-12,21H,(H,20,22);7-8,15-16H,1-6H3;;/q;;-2;/p-3/b19-12+;;;
InChIKeyFPBISONUSJXIDR-VEWWMAHHSA-K
XLogP4.99
TPSA142.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

chloroform;(NZ,Z)-N-[(2-hydroxynaphthalen-1-yl)methylidene]benzenecarbohydrazonate;ruthenium(3+);bis(triphenylarsane);dichloride
CID 139167776
(2S)-3,3-dimethyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;methanol;methanolate;oxygen(2-);vanadium
CID 139039831
1-(2,4-ditert-butyl-6-hydroxyphenyl)naphthalene-2-carbaldehyde
CID 15418880
methanol;molybdenum;1-[(2-oxidophenyl)iminomethyl]naphthalen-2-olate;bis(oxygen(2-))
CID 139049394
2,4-ditert-butyl-6-[[(2R)-1-hydroxy-2-phenylpropan-2-yl]iminomethyl]phenol
CID 136693869
(2E)-2-[(Z)-(2-hydroxynaphthalen-1-yl)methylidenehydrazinylidene]-1,2-diphenylethanone
CID 136907701
bis(chlorocobalt(2+));3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-1-[3-[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]ethyliminomethyl]-2-oxidonaphthalen-1-yl]naphthalen-2-olate
CID 46201392
copper bis(1-[[(1R)-1-phenylethyl]iminomethyl]naphthalen-2-olate)
CID 139163460
chromium;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;ethane
CID 155737356
1-[[3-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]naphthalen-2-ol
CID 136675821
2-(benzhydryliminomethyl)-4,6-ditert-butylphenol
CID 135516520
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3,3-dimethylbutanoic acid
CID 135445295

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium?
The IUPAC name of 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium (CID 139177611) is 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium.
What is the SMILES notation for 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium?
The canonical SMILES for 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium is CC(C)(C)c1cc(O)c([O-])c(C(C)(C)C)c1.[O-2].[O-]/C(=N\N=C\c1c([O-])ccc2ccccc12)c1ccccc1.[V].
What is the InChIKey of 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium?
The InChIKey is FPBISONUSJXIDR-VEWWMAHHSA-K. The full InChI is InChI=1S/C18H14N2O2.C14H22O2.O.V/c21-17-11-10-13-6-4-5-9-15(13)16(17)12-19-20-18(22)14-7-2-1-3-8-14;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;;/h1-12,21H,(H,20,22);7-8,15-16H,1-6H3;;/q;;-2;/p-3/b19-12+;;;.
What are the key properties of 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium?
2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium has a molecular weight of 576.57 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-hydroxyphenolate;(NE,Z)-N-[(2-oxidonaphthalen-1-yl)methylidene]benzenecarbohydrazonate;oxygen(2-);vanadium is sourced from PubChem (CID 139177611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).