tris(3,5-dinitrophenol);samarium

C18H12N6O15Sm — CID 10818480

IUPACtris(3,5-dinitrophenol);samarium
SMILESO=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1.[Sm]
InChIInChI=1S/3C6H4N2O5.Sm/c3*9-6-2-4(7(10)11)1-5(3-6)8(12)13;/h3*1-3,9H;
InChIKeyZYLWJHOPZKKEPL-UHFFFAOYSA-N
MW702.68 g/mol
LogP3.63
Rot. Bonds6

About tris(3,5-dinitrophenol);samarium

tris(3,5-dinitrophenol);samarium (PubChem CID 10818480) has the molecular formula C18H12N6O15Sm and a molecular weight of 702.68 g/mol. Its IUPAC name is tris(3,5-dinitrophenol);samarium.

Molecular Properties

Compound Nametris(3,5-dinitrophenol);samarium
PubChem CID10818480
Molecular FormulaC18H12N6O15Sm
Molecular Weight702.68 g/mol
Exact Mass703.96
IUPAC Nametris(3,5-dinitrophenol);samarium
SMILESO=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1.[Sm]
InChIInChI=1S/3C6H4N2O5.Sm/c3*9-6-2-4(7(10)11)1-5(3-6)8(12)13;/h3*1-3,9H;
InChIKeyZYLWJHOPZKKEPL-UHFFFAOYSA-N
XLogP3.63
TPSA319.53 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.68
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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

3-(3-hydroxy-5-nitrophenyl)-5-nitrophenol
CID 139845481
3-hydroxy-5-nitrobenzaldehyde
CID 10580244
3-hydroxy-N,N-dimethyl-5-nitrobenzamide
CID 124705788
3-ethynyl-5-nitrophenol
CID 167740962
3-(2-aminopropan-2-yl)-5-nitrophenol
CID 159389626
5-nitrobenzene-1,2,3-triol
CID 19910425
2,5-dinitrobenzene-1,3-diol
CID 89183388
[3-(4-hydroxybenzoyl)-5-nitrophenyl]-(4-hydroxyphenyl)methanone
CID 12070506
4-nitrophenol
CID 88714583
thorium;2,4,6-trinitrophenol
CID 88723018
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
cobalt;2,4,6-trinitrophenol
CID 88826081

Frequently Asked Questions

What is the IUPAC name of tris(3,5-dinitrophenol);samarium?
The IUPAC name of tris(3,5-dinitrophenol);samarium (CID 10818480) is tris(3,5-dinitrophenol);samarium.
What is the SMILES notation for tris(3,5-dinitrophenol);samarium?
The canonical SMILES for tris(3,5-dinitrophenol);samarium is O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(O)cc([N+](=O)[O-])c1.[Sm].
What is the InChIKey of tris(3,5-dinitrophenol);samarium?
The InChIKey is ZYLWJHOPZKKEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H4N2O5.Sm/c3*9-6-2-4(7(10)11)1-5(3-6)8(12)13;/h3*1-3,9H;.
What are the key properties of tris(3,5-dinitrophenol);samarium?
tris(3,5-dinitrophenol);samarium has a molecular weight of 702.68 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3,5-dinitrophenol);samarium is sourced from PubChem (CID 10818480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).