4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole

C21H13I2N3O2 — CID 177443254

IUPAC4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3ccc(I)cc3)c(-c3ccc(I)cc3)[nH]2)cc1
InChIInChI=1S/C21H13I2N3O2/c22-16-7-1-13(2-8-16)19-20(14-3-9-17(23)10-4-14)25-21(24-19)15-5-11-18(12-6-15)26(27)28/h1-12H,(H,24,25)
InChIKeyLOXVOLQFVHLVJF-UHFFFAOYSA-N
MW593.16 g/mol
LogP6.53
Rot. Bonds4

About 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole

4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole (PubChem CID 177443254) has the molecular formula C21H13I2N3O2 and a molecular weight of 593.16 g/mol. Its IUPAC name is 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole.

Molecular Properties

Compound Name4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
PubChem CID177443254
Molecular FormulaC21H13I2N3O2
Molecular Weight593.16 g/mol
Exact Mass592.91
IUPAC Name4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
SMILESO=[N+]([O-])c1ccc(-c2nc(-c3ccc(I)cc3)c(-c3ccc(I)cc3)[nH]2)cc1
InChIInChI=1S/C21H13I2N3O2/c22-16-7-1-13(2-8-16)19-20(14-3-9-17(23)10-4-14)25-21(24-19)15-5-11-18(12-6-15)26(27)28/h1-12H,(H,24,25)
InChIKeyLOXVOLQFVHLVJF-UHFFFAOYSA-N
XLogP6.53
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.16
LogP ≤ 56.53
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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Related Compounds

4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
4,5-bis(4-chlorophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 2832814
4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]aniline
CID 141021158
4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline
CID 101105768
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
CID 139060721
4-[4-(4-fluorophenyl)-2-(4-nitrophenyl)-1H-imidazol-5-yl]pyridine
CID 4712
4-[4-(4-aminophenyl)-2-[4-[(4-nitrophenyl)diazenyl]phenyl]-1H-imidazol-5-yl]aniline
CID 102466776
4-[4-[4-[4-[2-(4-carboxyphenyl)-5-(4-nitrophenyl)-1H-imidazol-4-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 11980146
4-[4-[4-[4-[2-(4-carboxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-5-(4-nitrophenyl)-1H-imidazol-2-yl]benzoic acid
CID 135645773
2-(4-bromo-3-nitrophenyl)-5-(4-iodophenyl)-4-phenyl-1H-imidazole
CID 3350004
3-[5-[4-[4-[2-(3-hydroxyphenyl)-4-(4-nitrophenyl)-1H-imidazol-5-yl]phenoxy]phenyl]-4-(4-nitrophenyl)-1H-imidazol-2-yl]phenol
CID 135510187
2-(10-chloroanthracen-9-yl)-5-[4-(4-nitrophenyl)phenyl]-4-phenyl-1H-imidazole
CID 3568326

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole?
The IUPAC name of 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole (CID 177443254) is 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole.
What is the SMILES notation for 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole?
The canonical SMILES for 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole is O=[N+]([O-])c1ccc(-c2nc(-c3ccc(I)cc3)c(-c3ccc(I)cc3)[nH]2)cc1.
What is the InChIKey of 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole?
The InChIKey is LOXVOLQFVHLVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13I2N3O2/c22-16-7-1-13(2-8-16)19-20(14-3-9-17(23)10-4-14)25-21(24-19)15-5-11-18(12-6-15)26(27)28/h1-12H,(H,24,25).
What are the key properties of 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole?
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole has a molecular weight of 593.16 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole is sourced from PubChem (CID 177443254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).