4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide

C21H22Br2N2 — CID 139175317

IUPAC4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
SMILESCc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)c(Br)c2Br)c(C)c1
InChIInChI=1S/C21H22Br2N2/c1-12-7-14(3)18(15(4)8-12)24-11-25(21(23)20(24)22)19-16(5)9-13(2)10-17(19)6/h7-10H,1-6H3
InChIKeyFPBCKOYUJFDKAO-UHFFFAOYSA-N
MW462.23 g/mol
LogP5.93
Rot. Bonds2

About 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide

4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide (PubChem CID 139175317) has the molecular formula C21H22Br2N2 and a molecular weight of 462.23 g/mol. Its IUPAC name is 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide.

Molecular Properties

Compound Name4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
PubChem CID139175317
Molecular FormulaC21H22Br2N2
Molecular Weight462.23 g/mol
Exact Mass460.01
IUPAC Name4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide
SMILESCc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)c(Br)c2Br)c(C)c1
InChIInChI=1S/C21H22Br2N2/c1-12-7-14(3)18(15(4)8-12)24-11-25(21(23)20(24)22)19-16(5)9-13(2)10-17(19)6/h7-10H,1-6H3
InChIKeyFPBCKOYUJFDKAO-UHFFFAOYSA-N
XLogP5.93
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.23
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide;copper(1+)
CID 171157426
1,3-bis(2,4,6-trimethylphenyl)-2,4-dihydroimidazol-3-ium-2-id-5-one
CID 139184096
1-methyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-3-ium-2-ide
CID 24798960
2,4,5-trichloro-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride
CID 11037611
silver;1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-ide;chloride
CID 139105916
tetrakis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide);carbon monoxide;cobalt;cyclohexane
CID 139129017
4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium
CID 101484160
Dr Athanasia Dervisi
CID 25017163
1,3-bis(2-bromo-4,6-dimethylphenyl)imidazolidine
CID 90442491
1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-amine
CID 102142824
5-methyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-3-ium-4-ol
CID 177430023
bis(2,4,6-trimethylphenyl)boranyl-[1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazol-1-ium-2-yl]-dichloroboranuide
CID 135074188

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
The IUPAC name of 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide (CID 139175317) is 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide.
What is the SMILES notation for 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
The canonical SMILES for 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide is Cc1cc(C)c(-n2[c-][n+](-c3c(C)cc(C)cc3C)c(Br)c2Br)c(C)c1.
What is the InChIKey of 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
The InChIKey is FPBCKOYUJFDKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N2/c1-12-7-14(3)18(15(4)8-12)24-11-25(21(23)20(24)22)19-16(5)9-13(2)10-17(19)6/h7-10H,1-6H3.
What are the key properties of 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide?
4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide has a molecular weight of 462.23 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-1-ium-2-ide is sourced from PubChem (CID 139175317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).