1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole

C48H67N4+ — CID 123159209

IUPAC1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-n2ccnc2-c2cccc(-c3[nH]cc[n+]3-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C48H66N4/c1-43(2,3)33-27-35(45(7,8)9)39(36(28-33)46(10,11)12)51-24-22-49-41(51)31-20-19-21-32(26-31)42-50-23-25-52(42)40-37(47(13,14)15)29-34(44(4,5)6)30-38(40)48(16,17)18/h19-30H,1-18H3/p+1
InChIKeySDIZEUJOMZPJBD-UHFFFAOYSA-O
MW700.09 g/mol
LogP12.60
Rot. Bonds4

About 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole

1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole (PubChem CID 123159209) has the molecular formula C48H67N4+ and a molecular weight of 700.09 g/mol. Its IUPAC name is 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole.

Molecular Properties

Compound Name1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole
PubChem CID123159209
Molecular FormulaC48H67N4+
Molecular Weight700.09 g/mol
Exact Mass699.54
IUPAC Name1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole
SMILESCC(C)(C)c1cc(C(C)(C)C)c(-n2ccnc2-c2cccc(-c3[nH]cc[n+]3-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2)c(C(C)(C)C)c1
InChIInChI=1S/C48H66N4/c1-43(2,3)33-27-35(45(7,8)9)39(36(28-33)46(10,11)12)51-24-22-49-41(51)31-20-19-21-32(26-31)42-50-23-25-52(42)40-37(47(13,14)15)29-34(44(4,5)6)30-38(40)48(16,17)18/h19-30H,1-18H3/p+1
InChIKeySDIZEUJOMZPJBD-UHFFFAOYSA-O
XLogP12.60
TPSA37.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.09
LogP ≤ 512.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-ditert-butyl-4-methylphenyl)-2-phenylimidazole
CID 140703322
1-phenyl-2-[3-(1-phenylimidazol-2-yl)phenyl]imidazole
CID 58965505
1-[2-tert-butyl-6-(4,4-dimethylcyclohexyl)phenyl]-2-phenylimidazole
CID 140866266
2-(3-chlorophenyl)-1-methylimidazole
CID 57277272
1-phenyl-2-(3-phenylphenyl)imidazole
CID 157490154
3-[3-[2-[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]phenyl]isoquinoline
CID 140593953
2-(3-bromophenyl)-1-[2-[(2-methylpropan-2-yl)oxy]phenyl]imidazole
CID 58947187
1-[4-methyl-2-(3-methylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole
CID 140706720
2-(2-tert-butylphenyl)-1-(2,6-dibutylphenyl)imidazole
CID 139394307
1-[2-methyl-6-(trideuteriomethyl)phenyl]-2-phenylimidazole
CID 158537931
4-[2-(3-fluorophenyl)imidazol-1-yl]pyridine
CID 57036251
1-[3-[[3-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]-diphenylmethyl]phenyl]isoquinoline
CID 140593618

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole?
The IUPAC name of 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole (CID 123159209) is 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole.
What is the SMILES notation for 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole?
The canonical SMILES for 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole is CC(C)(C)c1cc(C(C)(C)C)c(-n2ccnc2-c2cccc(-c3[nH]cc[n+]3-c3c(C(C)(C)C)cc(C(C)(C)C)cc3C(C)(C)C)c2)c(C(C)(C)C)c1.
What is the InChIKey of 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole?
The InChIKey is SDIZEUJOMZPJBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H66N4/c1-43(2,3)33-27-35(45(7,8)9)39(36(28-33)46(10,11)12)51-24-22-49-41(51)31-20-19-21-32(26-31)42-50-23-25-52(42)40-37(47(13,14)15)29-34(44(4,5)6)30-38(40)48(16,17)18/h19-30H,1-18H3/p+1.
What are the key properties of 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole?
1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole has a molecular weight of 700.09 g/mol, XLogP of 12.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,6-tritert-butylphenyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-1H-imidazol-3-ium-2-yl]phenyl]imidazole is sourced from PubChem (CID 123159209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).