2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate

C22H20F6N5O2PV — CID 139167577

IUPAC2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[O-2].[O-]c1ccccc1/C=N\CCc1c[nH]cn1.[V+4].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C12H13N3O.C10H8N2.F6P.O.V/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;;/h1-4,7-9,16H,5-6H2,(H,14,15);1-8H;;;/q;;-1;-2;+4/p-1/b13-7-;;;;
InChIKeyUBMNURBEBHGNQQ-GGDUPRFKSA-M
MW582.34 g/mol
LogP6.55
Rot. Bonds5

About 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate

2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate (PubChem CID 139167577) has the molecular formula C22H20F6N5O2PV and a molecular weight of 582.34 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate.

Molecular Properties

Compound Name2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate
PubChem CID139167577
Molecular FormulaC22H20F6N5O2PV
Molecular Weight582.34 g/mol
Exact Mass582.07
IUPAC Name2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[O-2].[O-]c1ccccc1/C=N\CCc1c[nH]cn1.[V+4].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C12H13N3O.C10H8N2.F6P.O.V/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;;/h1-4,7-9,16H,5-6H2,(H,14,15);1-8H;;;/q;;-1;-2;+4/p-1/b13-7-;;;;
InChIKeyUBMNURBEBHGNQQ-GGDUPRFKSA-M
XLogP6.55
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.34
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(acetonitrile);2-(1H-imidazol-2-yl)phenolate;bis(2-pyridin-2-ylpyridine);ruthenium(2+);chloride
CID 139140065
Bis(2-pyridin-2-ylpyridine);2-pyrimidin-2-ylphenolate;ruthenium(2+);tetrafluoroborate
CID 139140066
dicopper;bis(1H-imidazole);(NE,3Z)-2-[3-[(Z)-C-oxido-N-[(E)-(2-oxidophenyl)methylideneamino]carbonimidoyl]-2-pyridinyl]-N-[(2-oxidophenyl)methylidene]pyridine-3-carbohydrazonate;propan-2-one
CID 139145313
Bis(oxygen(2-));2-(1-pyridin-2-ylimidazo[1,5-a]pyridin-3-yl)phenolate;vanadium
CID 139162542
Beryllium;2-(1-phenylbenzimidazol-3-ium-2-yl)phenolate;2-pyridin-1-ium-2-ylphenolate
CID 57763989
Beryllium;2-(1-phenylbenzimidazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate;2-pyridin-1-ium-2-ylphenolate
CID 143516716
CID 157325573
CID 157325573
2-(1H-imidazol-4-yl)phenol;iridium;2-phenylpyridine
CID 162465598
2-[(Z)-1-amino-2-[2-amino-5-[5-[3-(piperazin-1-ylmethyl)pyrrolidin-1-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
CID 166459081
2-[(Z)-1-amino-2-[2-amino-5-(5-piperazin-1-ylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-3-yl]ethenyl]phenol
CID 166459496
2-[7-amino-6-(1H-imidazol-5-yl)imidazo[1,2-a]pyrimidin-2-yl]phenolate
CID 168901790
2-{[4-(1-pyrimidin-2-yl-1H-pyrrol-2-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenol
CID 56709347

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate?
The IUPAC name of 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate (CID 139167577) is 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate.
What is the SMILES notation for 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate?
The canonical SMILES for 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate is F[P-](F)(F)(F)(F)F.[O-2].[O-]c1ccccc1/C=N\CCc1c[nH]cn1.[V+4].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate?
The InChIKey is UBMNURBEBHGNQQ-GGDUPRFKSA-M. The full InChI is InChI=1S/C12H13N3O.C10H8N2.F6P.O.V/c16-12-4-2-1-3-10(12)7-13-6-5-11-8-14-9-15-11;1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-7(2,3,4,5)6;;/h1-4,7-9,16H,5-6H2,(H,14,15);1-8H;;;/q;;-1;-2;+4/p-1/b13-7-;;;;.
What are the key properties of 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate?
2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate has a molecular weight of 582.34 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-4-yl)ethyliminomethyl]phenolate;oxygen(2-);2-pyridin-2-ylpyridine;vanadium(4+);hexafluorophosphate is sourced from PubChem (CID 139167577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).