2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole

C21H15N5O6 — CID 13235433

IUPAC2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole
SMILESO=[N+]([O-])c1cccc(C2=NC(c3cccc([N+](=O)[O-])c3)C(c3cccc([N+](=O)[O-])c3)N2)c1
InChIInChI=1S/C21H15N5O6/c27-24(28)16-7-1-4-13(10-16)19-20(14-5-2-8-17(11-14)25(29)30)23-21(22-19)15-6-3-9-18(12-15)26(31)32/h1-12,19-20H,(H,22,23)
InChIKeyFBMSEYNEDREPIQ-UHFFFAOYSA-N
MW433.38 g/mol
LogP4.24
Rot. Bonds6

About 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole

2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole (PubChem CID 13235433) has the molecular formula C21H15N5O6 and a molecular weight of 433.38 g/mol. Its IUPAC name is 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole
PubChem CID13235433
Molecular FormulaC21H15N5O6
Molecular Weight433.38 g/mol
Exact Mass433.10
IUPAC Name2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole
SMILESO=[N+]([O-])c1cccc(C2=NC(c3cccc([N+](=O)[O-])c3)C(c3cccc([N+](=O)[O-])c3)N2)c1
InChIInChI=1S/C21H15N5O6/c27-24(28)16-7-1-4-13(10-16)19-20(14-5-2-8-17(11-14)25(29)30)23-21(22-19)15-6-3-9-18(12-15)26(31)32/h1-12,19-20H,(H,22,23)
InChIKeyFBMSEYNEDREPIQ-UHFFFAOYSA-N
XLogP4.24
TPSA153.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
(3-nitrophenyl)cycloheptane
CID 142001294
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794
4-methyl-6-(3-nitrophenyl)-1,3-diazinane-2-thione
CID 74604471
4-hydroxy-5-iodo-2-(3-nitrophenyl)-1H-pyrimidin-6-one
CID 66287184
(2R,3S)-2-(3-nitrophenyl)-3-prop-1-en-2-yl-1,2,3,4-tetrahydroquinoline
CID 71606514
4-(3-nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrrolo[3,4-d]pyrazol-6-one
CID 4068850
(3R,3aR,7E)-3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2,3,3a,4,5,6-hexahydroindazole
CID 7470480

Frequently Asked Questions

What is the IUPAC name of 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole (CID 13235433) is 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole is O=[N+]([O-])c1cccc(C2=NC(c3cccc([N+](=O)[O-])c3)C(c3cccc([N+](=O)[O-])c3)N2)c1.
What is the InChIKey of 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole?
The InChIKey is FBMSEYNEDREPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O6/c27-24(28)16-7-1-4-13(10-16)19-20(14-5-2-8-17(11-14)25(29)30)23-21(22-19)15-6-3-9-18(12-15)26(31)32/h1-12,19-20H,(H,22,23).
What are the key properties of 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole?
2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole has a molecular weight of 433.38 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-tris(3-nitrophenyl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 13235433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).