5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde

C28H33BrN4O — CID 162243148

IUPAC5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde
SMILESCC(C)(C)c1ncc(-c2ccc(Br)cc2)[nH]1.Cn1cc(-c2ccc(C=O)cc2)nc1C(C)(C)C
InChIInChI=1S/C15H18N2O.C13H15BrN2/c1-15(2,3)14-16-13(9-17(14)4)12-7-5-11(10-18)6-8-12;1-13(2,3)12-15-8-11(16-12)9-4-6-10(14)7-5-9/h5-10H,1-4H3;4-8H,1-3H3,(H,15,16)
InChIKeyZWYZFOJZUXFKNZ-UHFFFAOYSA-N
MW521.50 g/mol
LogP7.33
Rot. Bonds3

About 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde

5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde (PubChem CID 162243148) has the molecular formula C28H33BrN4O and a molecular weight of 521.50 g/mol. Its IUPAC name is 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde.

Molecular Properties

Compound Name5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde
PubChem CID162243148
Molecular FormulaC28H33BrN4O
Molecular Weight521.50 g/mol
Exact Mass520.18
IUPAC Name5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde
SMILESCC(C)(C)c1ncc(-c2ccc(Br)cc2)[nH]1.Cn1cc(-c2ccc(C=O)cc2)nc1C(C)(C)C
InChIInChI=1S/C15H18N2O.C13H15BrN2/c1-15(2,3)14-16-13(9-17(14)4)12-7-5-11(10-18)6-8-12;1-13(2,3)12-15-8-11(16-12)9-4-6-10(14)7-5-9/h5-10H,1-4H3;4-8H,1-3H3,(H,15,16)
InChIKeyZWYZFOJZUXFKNZ-UHFFFAOYSA-N
XLogP7.33
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(4-Bromophenyl)(5-(4-bromophenyl)-1H-imidazol-2-yl)methanone
CID 10971509
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromobenzamide;hydrochloride
CID 118711446
4-bromo-N-(1-methyl-5-phenylimidazol-2-yl)benzamide
CID 168273211
2-amino-5-(4-bromophenyl)-1-methyl-3-[2-(4-methylphenyl)-2-oxoethyl]-1H-imidazol-3-ium
CID 3684478
2-amino-5-(4-bromophenyl)-3-[2-(4-bromophenyl)-2-oxoethyl]-1-methyl-1H-imidazol-3-ium
CID 4209454
1-(4-bromophenyl)-2-[3-(4-methylphenyl)(5H,6H,7H,8H,9H-imidazo[1,2-a]azaperhyd roepinyl)]ethan-1-one
CID 4393106
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromobenzamide
CID 118711447
N-[4-(2-amino-1H-imidazol-5-yl)phenyl]-4-bromo-2-fluorobenzamide
CID 118711459
2-[4-(2-amino-1H-imidazol-5-yl)phenyl]-1-(4-bromo-2-fluorophenyl)ethanone
CID 159519979
4-bromobenzaldehyde;2-(4-bromophenyl)-5-(trifluoromethyl)-1H-imidazole;3,3-dibromo-1,1,1-trifluoropropan-2-one
CID 160063254
CID 163993864
CID 163993864
1-[2-(4-Bromophenyl)-2-oxoethyl]-3-phenyl-1,5,6,7-tetrahydropyrrolo[1,2-a]imidazol-4-ium
CID 1854627

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde?
The IUPAC name of 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde (CID 162243148) is 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde.
What is the SMILES notation for 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde?
The canonical SMILES for 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde is CC(C)(C)c1ncc(-c2ccc(Br)cc2)[nH]1.Cn1cc(-c2ccc(C=O)cc2)nc1C(C)(C)C.
What is the InChIKey of 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde?
The InChIKey is ZWYZFOJZUXFKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C13H15BrN2/c1-15(2,3)14-16-13(9-17(14)4)12-7-5-11(10-18)6-8-12;1-13(2,3)12-15-8-11(16-12)9-4-6-10(14)7-5-9/h5-10H,1-4H3;4-8H,1-3H3,(H,15,16).
What are the key properties of 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde?
5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde has a molecular weight of 521.50 g/mol, XLogP of 7.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-2-tert-butyl-1H-imidazole;4-(2-tert-butyl-1-methylimidazol-4-yl)benzaldehyde is sourced from PubChem (CID 162243148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).