(NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine

C25H21ClMoN4O7-6 — CID 139081248

IUPAC(NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine
SMILESCO.[Mo].[O-2].[O-2].[O-]/C(=N\N=C\c1cc(Cl)ccc1[O-])c1ccc(O)cc1O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C14H11ClN2O4.C10H8N2.CH4O.Mo.2O/c15-9-1-4-12(19)8(5-9)7-16-17-14(21)11-3-2-10(18)6-13(11)20;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-2;;;/h1-7,18-20H,(H,17,21);1-8H;2H,1H3;;;/q;;;;2*-2/p-2/b16-7+;;;;;
InChIKeyZHXAUMGNYCTOCS-NDTYTJHASA-L
MW620.86 g/mol
LogP2.48
Rot. Bonds4

About (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine

(NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine (PubChem CID 139081248) has the molecular formula C25H21ClMoN4O7-6 and a molecular weight of 620.86 g/mol. Its IUPAC name is (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine.

Molecular Properties

Compound Name(NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine
PubChem CID139081248
Molecular FormulaC25H21ClMoN4O7-6
Molecular Weight620.86 g/mol
Exact Mass622.02
IUPAC Name(NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine
SMILESCO.[Mo].[O-2].[O-2].[O-]/C(=N\N=C\c1cc(Cl)ccc1[O-])c1ccc(O)cc1O.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C14H11ClN2O4.C10H8N2.CH4O.Mo.2O/c15-9-1-4-12(19)8(5-9)7-16-17-14(21)11-3-2-10(18)6-13(11)20;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-2;;;/h1-7,18-20H,(H,17,21);1-8H;2H,1H3;;;/q;;;;2*-2/p-2/b16-7+;;;;;
InChIKeyZHXAUMGNYCTOCS-NDTYTJHASA-L
XLogP2.48
TPSA214.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.86
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine?
The IUPAC name of (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine (CID 139081248) is (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine.
What is the SMILES notation for (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine?
The canonical SMILES for (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine is CO.[Mo].[O-2].[O-2].[O-]/C(=N\N=C\c1cc(Cl)ccc1[O-])c1ccc(O)cc1O.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine?
The InChIKey is ZHXAUMGNYCTOCS-NDTYTJHASA-L. The full InChI is InChI=1S/C14H11ClN2O4.C10H8N2.CH4O.Mo.2O/c15-9-1-4-12(19)8(5-9)7-16-17-14(21)11-3-2-10(18)6-13(11)20;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-2;;;/h1-7,18-20H,(H,17,21);1-8H;2H,1H3;;;/q;;;;2*-2/p-2/b16-7+;;;;;.
What are the key properties of (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine?
(NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine has a molecular weight of 620.86 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,1Z)-N-[(5-chloro-2-oxidophenyl)methylidene]-2,4-dihydroxybenzenecarbohydrazonate;methanol;molybdenum;bis(oxygen(2-));4-pyridin-4-ylpyridine is sourced from PubChem (CID 139081248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).