molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))

C20H16MoN4O8-6 — CID 139162851

IUPACmolybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))
SMILESO=[N+]([O-])c1ccc([O-])c(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])ccc2[O-])c1.[Mo].[O-2].[O-2]
InChIInChI=1S/C20H18N4O6.Mo.2O/c25-19-6-4-17(23(27)28)9-14(19)11-22(13-16-3-1-2-8-21-16)12-15-10-18(24(29)30)5-7-20(15)26;;;/h1-10,25-26H,11-13H2;;;/q;;2*-2/p-2
InChIKeyWDQADNWMNJHCGF-UHFFFAOYSA-L
MW536.31 g/mol
LogP2.01
Rot. Bonds8

About molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))

molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-)) (PubChem CID 139162851) has the molecular formula C20H16MoN4O8-6 and a molecular weight of 536.31 g/mol. Its IUPAC name is molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-)).

Molecular Properties

Compound Namemolybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))
PubChem CID139162851
Molecular FormulaC20H16MoN4O8-6
Molecular Weight536.31 g/mol
Exact Mass538.01
IUPAC Namemolybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))
SMILESO=[N+]([O-])c1ccc([O-])c(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])ccc2[O-])c1.[Mo].[O-2].[O-2]
InChIInChI=1S/C20H18N4O6.Mo.2O/c25-19-6-4-17(23(27)28)9-14(19)11-22(13-16-3-1-2-8-21-16)12-15-10-18(24(29)30)5-7-20(15)26;;;/h1-10,25-26H,11-13H2;;;/q;;2*-2/p-2
InChIKeyWDQADNWMNJHCGF-UHFFFAOYSA-L
XLogP2.01
TPSA205.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-({Bis[(pyridin-2-yl)methyl]amino}methyl)-4-nitrophenol
CID 15299648
2-[[(6-Methyl-2-pyridinyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4-nitrophenol
CID 91258301
2-[(5-Methyl-2-oxidophenyl)iminomethyl]-4,6-dinitrophenolate;tris(3-methylpyridine);nickel(2+)
CID 139055982
Methanol[4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolato](thiocyanato)copper(II)
CID 139067922
Methanol[4-nitro-2-(pyridin-2-ylmethyliminomethyl)phenolato](thiocyanato) zinc(II)
CID 139068101
Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitrosalicylidimino)propane-kappa^3^N,O,O']nickel(II) pyridine solvate
CID 139070493
Bis[1,3-dihydroxy-2-hydroxymethyl-2-(5-nitrosalicylidimino)propane-kappa^3^N,O,O']zinc(II) pyridine solvate
CID 139070494
ZINC;2-[[bis(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;4-nitrophenolate
CID 139133616
Dicopper;bis(4-methyl-2-nitro-6-(pyridin-2-ylmethyliminomethyl)phenolate);dinitrate
CID 139140371
Iron(2+);bis(4-nitro-2-(quinolin-8-yliminomethyl)phenolate)
CID 139142660
Dicopper;bis(acetonitrile);bis(2-tert-butyl-4-nitro-6-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenolate);dinitrate
CID 139143022
2-Tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-))
CID 139161572

Frequently Asked Questions

What is the IUPAC name of molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))?
The IUPAC name of molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-)) (CID 139162851) is molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-)).
What is the SMILES notation for molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))?
The canonical SMILES for molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-)) is O=[N+]([O-])c1ccc([O-])c(CN(Cc2ccccn2)Cc2cc([N+](=O)[O-])ccc2[O-])c1.[Mo].[O-2].[O-2].
What is the InChIKey of molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))?
The InChIKey is WDQADNWMNJHCGF-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H18N4O6.Mo.2O/c25-19-6-4-17(23(27)28)9-14(19)11-22(13-16-3-1-2-8-21-16)12-15-10-18(24(29)30)5-7-20(15)26;;;/h1-10,25-26H,11-13H2;;;/q;;2*-2/p-2.
What are the key properties of molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-))?
molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-)) has a molecular weight of 536.31 g/mol, XLogP of 2.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for molybdenum;4-nitro-2-[[(5-nitro-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-)) is sourced from PubChem (CID 139162851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).