2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole

C22H21BrN4 — CID 69119671

IUPAC2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole
SMILESCc1cccc(C)c1Cc1cnc(-c2ncc(Cc3ccccc3Br)[nH]2)[nH]1
InChIInChI=1S/C22H21BrN4/c1-14-6-5-7-15(2)19(14)11-18-13-25-22(27-18)21-24-12-17(26-21)10-16-8-3-4-9-20(16)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyITBMHTOPJWPIHY-UHFFFAOYSA-N
MW421.34 g/mol
LogP5.36
Rot. Bonds5

About 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole

2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole (PubChem CID 69119671) has the molecular formula C22H21BrN4 and a molecular weight of 421.34 g/mol. Its IUPAC name is 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole.

Molecular Properties

Compound Name2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole
PubChem CID69119671
Molecular FormulaC22H21BrN4
Molecular Weight421.34 g/mol
Exact Mass420.09
IUPAC Name2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole
SMILESCc1cccc(C)c1Cc1cnc(-c2ncc(Cc3ccccc3Br)[nH]2)[nH]1
InChIInChI=1S/C22H21BrN4/c1-14-6-5-7-15(2)19(14)11-18-13-25-22(27-18)21-24-12-17(26-21)10-16-8-3-4-9-20(16)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyITBMHTOPJWPIHY-UHFFFAOYSA-N
XLogP5.36
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.34
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole?
The IUPAC name of 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole (CID 69119671) is 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole.
What is the SMILES notation for 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole?
The canonical SMILES for 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole is Cc1cccc(C)c1Cc1cnc(-c2ncc(Cc3ccccc3Br)[nH]2)[nH]1.
What is the InChIKey of 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole?
The InChIKey is ITBMHTOPJWPIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4/c1-14-6-5-7-15(2)19(14)11-18-13-25-22(27-18)21-24-12-17(26-21)10-16-8-3-4-9-20(16)23/h3-9,12-13H,10-11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole?
2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole has a molecular weight of 421.34 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-bromophenyl)methyl]-1H-imidazol-2-yl]-5-[(2,6-dimethylphenyl)methyl]-1H-imidazole is sourced from PubChem (CID 69119671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).