2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate

C33H25N6O14Sb — CID 137187108

IUPAC2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate
SMILESCc1ccc([Sb](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-])c2[O-])(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/3C7H7.2C6H3N3O7.Sb/c3*1-7-5-3-2-4-6-7;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h3*3-6H,1H3;2*1-2,10H;/q;;;;;+2/p-2
InChIKeyIHUNCOYPRXCKMT-UHFFFAOYSA-L
MW851.35 g/mol
LogP3.89
Rot. Bonds13

About 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate

2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate (PubChem CID 137187108) has the molecular formula C33H25N6O14Sb and a molecular weight of 851.35 g/mol. Its IUPAC name is 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate.

Molecular Properties

Compound Name2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate
PubChem CID137187108
Molecular FormulaC33H25N6O14Sb
Molecular Weight851.35 g/mol
Exact Mass850.05
IUPAC Name2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate
SMILESCc1ccc([Sb](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-])c2[O-])(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/3C7H7.2C6H3N3O7.Sb/c3*1-7-5-3-2-4-6-7;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h3*3-6H,1H3;2*1-2,10H;/q;;;;;+2/p-2
InChIKeyIHUNCOYPRXCKMT-UHFFFAOYSA-L
XLogP3.89
TPSA277.30 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

calcium bis(2,4,6-trinitrophenolate)
CID 517024
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
zinc;bis(2,4,6-trinitrophenolate);nonahydrate
CID 139060204
iron(3+);tris(2,4,6-trinitrophenolate);hydrate
CID 173341190
2-(4-methylphenyl)-1,3,5-trinitrobenzene
CID 22342000
3-methylpyridin-1-ium;2,4,6-trinitrophenolate
CID 121007043
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2-[(4-methylphenyl)carbamoyl]-4,6-dinitrophenolate
CID 7038048
2-methyl-1,3,5-trinitrobenzene
CID 87172748
3,5-dimethylpyridin-1-ium-4-amine;2,4,6-trinitrophenolate
CID 132764843
4-methyl-2-nitrophenolate
CID 6989903
2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate
CID 175684338

Frequently Asked Questions

What is the IUPAC name of 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate?
The IUPAC name of 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate (CID 137187108) is 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate.
What is the SMILES notation for 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate?
The canonical SMILES for 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate is Cc1ccc([Sb](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-])c2[O-])(c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate?
The InChIKey is IHUNCOYPRXCKMT-UHFFFAOYSA-L. The full InChI is InChI=1S/3C7H7.2C6H3N3O7.Sb/c3*1-7-5-3-2-4-6-7;2*10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h3*3-6H,1H3;2*1-2,10H;/q;;;;;+2/p-2.
What are the key properties of 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate?
2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate has a molecular weight of 851.35 g/mol, XLogP of 3.89, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3,5-dinitro-4-oxidophenyl)-oxoazaniumyl]oxy-tris(4-methylphenyl)-λ5-stibanyl]oxy-oxoazaniumyl]-4,6-dinitrophenolate is sourced from PubChem (CID 137187108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).