(NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-))

C26H25MoN5O5-6 — CID 139146571

IUPAC(NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-))
SMILESCOc1ccc(/C=N/N=C(\[O-])c2ccncc2)c([O-])c1.Cc1ccncc1.Cc1ccncc1.[Mo].[O-2].[O-2]
InChIInChI=1S/C14H13N3O3.2C6H7N.Mo.2O/c1-20-12-3-2-11(13(18)8-12)9-16-17-14(19)10-4-6-15-7-5-10;2*1-6-2-4-7-5-3-6;;;/h2-9,18H,1H3,(H,17,19);2*2-5H,1H3;;;/q;;;;2*-2/p-2/b16-9+;;;;;
InChIKeyDKLQALXKKUYDMZ-VTTLYCSVSA-L
MW583.46 g/mol
LogP2.84
Rot. Bonds4

About (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-))

(NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-)) (PubChem CID 139146571) has the molecular formula C26H25MoN5O5-6 and a molecular weight of 583.46 g/mol. Its IUPAC name is (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-)).

Molecular Properties

Compound Name(NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-))
PubChem CID139146571
Molecular FormulaC26H25MoN5O5-6
Molecular Weight583.46 g/mol
Exact Mass585.09
IUPAC Name(NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-))
SMILESCOc1ccc(/C=N/N=C(\[O-])c2ccncc2)c([O-])c1.Cc1ccncc1.Cc1ccncc1.[Mo].[O-2].[O-2]
InChIInChI=1S/C14H13N3O3.2C6H7N.Mo.2O/c1-20-12-3-2-11(13(18)8-12)9-16-17-14(19)10-4-6-15-7-5-10;2*1-6-2-4-7-5-3-6;;;/h2-9,18H,1H3,(H,17,19);2*2-5H,1H3;;;/q;;;;2*-2/p-2/b16-9+;;;;;
InChIKeyDKLQALXKKUYDMZ-VTTLYCSVSA-L
XLogP2.84
TPSA175.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3E)-3-((2,4-Dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-2,3'-bipyridine
CID 5310985
4-[(E)-5,6-Dihydro-2,3'-bipyridin-3(4H)-ylidenemethyl]-3-methoxyphenol
CID 135508231
3-(2-Hydroxy-4-methoxybenzylidene)anabaseine
CID 135524501
3-(2,4,6-Trimethoxybenzylidene)anabaseine
CID 11595246
3-(2,4-Dimethoxybenzyl)-3,4,5,6-tetrahydro-2,3'-bipyridine
CID 46907472
4-((5-Methoxy-2-methylphenoxy)methyl)pyridine
CID 46937073
3-(2,4-Dimethoxy-benzyl)-[2,3'']bipyridinyl
CID 44349013
3-(2-i-Propoxy-4-methoxybenzylidene)anabaseine
CID 46703035
3-[2-(Pentan-3-yloxy)-4-methoxybenzylidene]anabaseine
CID 46703036
3-[4-Methoxy-2-(2-phenylethoxy)phenyl]pyridine
CID 118735176
1-[(E)-2-(2,4,6-trimethoxyphenyl)vinyl]isoquinoline
CID 5825943
3-(2,4-Dimethoxybenzylidene)Anabaseine
CID 6438361

Frequently Asked Questions

What is the IUPAC name of (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-))?
The IUPAC name of (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-)) (CID 139146571) is (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-)).
What is the SMILES notation for (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-))?
The canonical SMILES for (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-)) is COc1ccc(/C=N/N=C(\[O-])c2ccncc2)c([O-])c1.Cc1ccncc1.Cc1ccncc1.[Mo].[O-2].[O-2].
What is the InChIKey of (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-))?
The InChIKey is DKLQALXKKUYDMZ-VTTLYCSVSA-L. The full InChI is InChI=1S/C14H13N3O3.2C6H7N.Mo.2O/c1-20-12-3-2-11(13(18)8-12)9-16-17-14(19)10-4-6-15-7-5-10;2*1-6-2-4-7-5-3-6;;;/h2-9,18H,1H3,(H,17,19);2*2-5H,1H3;;;/q;;;;2*-2/p-2/b16-9+;;;;;.
What are the key properties of (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-))?
(NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-)) has a molecular weight of 583.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,4Z)-N-[(4-methoxy-2-oxidophenyl)methylidene]pyridine-4-carbohydrazonate;bis(4-methylpyridine);molybdenum;bis(oxygen(2-)) is sourced from PubChem (CID 139146571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).