bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium

C18H9BiN9O21+3 — CID 137234587

IUPACbis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)O[Bi](O[N+](=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)O[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/3C6H3N3O7.Bi/c3*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h3*1-2,10H;/q;;;+3
InChIKeyUIUYHHVNMIGVPA-UHFFFAOYSA-N
MW896.29 g/mol
LogP2.66
Rot. Bonds15

About bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium

bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium (PubChem CID 137234587) has the molecular formula C18H9BiN9O21+3 and a molecular weight of 896.29 g/mol. Its IUPAC name is bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium.

Molecular Properties

Compound Namebis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium
PubChem CID137234587
Molecular FormulaC18H9BiN9O21+3
Molecular Weight896.29 g/mol
Exact Mass895.97
IUPAC Namebis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)O[Bi](O[N+](=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)O[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1
InChIInChI=1S/3C6H3N3O7.Bi/c3*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h3*1-2,10H;/q;;;+3
InChIKeyUIUYHHVNMIGVPA-UHFFFAOYSA-N
XLogP2.66
TPSA407.46 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.29
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

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

cobalt;2,4,6-trinitrophenol
CID 88826081
thorium;2,4,6-trinitrophenol
CID 88723018
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
CID 87277719
CID 87277719
titanium;2,4,6-trinitrophenol
CID 175328132
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
2-hydroxy-N,N-dimethyl-3,5-dinitrobenzamide
CID 3428904
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
(4-hydroxy-3,5-dinitrophenyl)-oxo-(trimethyl-λ4-sulfanyl)oxyazanium
CID 137286432
CID 45157719
CID 45157719

Frequently Asked Questions

What is the IUPAC name of bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium?
The IUPAC name of bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium (CID 137234587) is bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium.
What is the SMILES notation for bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium?
The canonical SMILES for bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium is O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)O[Bi](O[N+](=O)c2cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c2)O[N+](=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1.
What is the InChIKey of bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium?
The InChIKey is UIUYHHVNMIGVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H3N3O7.Bi/c3*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h3*1-2,10H;/q;;;+3.
What are the key properties of bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium?
bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium has a molecular weight of 896.29 g/mol, XLogP of 2.66, 15 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium is sourced from PubChem (CID 137234587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).