2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole

C21H13BrIN3O2 — CID 3350004

IUPAC2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3)c(-c3ccc(I)cc3)[nH]2)ccc1Br
InChIInChI=1S/C21H13BrIN3O2/c22-17-11-8-15(12-18(17)26(27)28)21-24-19(13-4-2-1-3-5-13)20(25-21)14-6-9-16(23)10-7-14/h1-12H,(H,24,25)
InChIKeyHFJYTOLUZFUONG-UHFFFAOYSA-N
MW546.16 g/mol
LogP6.69
Rot. Bonds4

About 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole

2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole (PubChem CID 3350004) has the molecular formula C21H13BrIN3O2 and a molecular weight of 546.16 g/mol. Its IUPAC name is 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole.

Molecular Properties

Compound Name2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole
PubChem CID3350004
Molecular FormulaC21H13BrIN3O2
Molecular Weight546.16 g/mol
Exact Mass544.92
IUPAC Name2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole
SMILESO=[N+]([O-])c1cc(-c2nc(-c3ccccc3)c(-c3ccc(I)cc3)[nH]2)ccc1Br
InChIInChI=1S/C21H13BrIN3O2/c22-17-11-8-15(12-18(17)26(27)28)21-24-19(13-4-2-1-3-5-13)20(25-21)14-6-9-16(23)10-7-14/h1-12H,(H,24,25)
InChIKeyHFJYTOLUZFUONG-UHFFFAOYSA-N
XLogP6.69
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.16
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole?
The IUPAC name of 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole (CID 3350004) is 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole.
What is the SMILES notation for 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole?
The canonical SMILES for 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole is O=[N+]([O-])c1cc(-c2nc(-c3ccccc3)c(-c3ccc(I)cc3)[nH]2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole?
The InChIKey is HFJYTOLUZFUONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrIN3O2/c22-17-11-8-15(12-18(17)26(27)28)21-24-19(13-4-2-1-3-5-13)20(25-21)14-6-9-16(23)10-7-14/h1-12H,(H,24,25).
What are the key properties of 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole?
2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole has a molecular weight of 546.16 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole is sourced from PubChem (CID 3350004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).