1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium

C39H45N2O2+ — CID 154707663

IUPAC1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)[n+](-c3cc(C(C)(C)C)ccc3C)cn2-c2cc(C(C)(C)C)ccc2C)cc1
InChIInChI=1S/C39H45N2O2/c1-26-11-17-30(38(3,4)5)23-34(26)40-25-41(35-24-31(39(6,7)8)18-12-27(35)2)37(29-15-21-33(43-10)22-16-29)36(40)28-13-19-32(42-9)20-14-28/h11-25H,1-10H3/q+1
InChIKeyWAUORIRYGNVBHN-UHFFFAOYSA-N
MW573.80 g/mol
LogP9.32
Rot. Bonds6

About 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium

1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium (PubChem CID 154707663) has the molecular formula C39H45N2O2+ and a molecular weight of 573.80 g/mol. Its IUPAC name is 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium.

Molecular Properties

Compound Name1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium
PubChem CID154707663
Molecular FormulaC39H45N2O2+
Molecular Weight573.80 g/mol
Exact Mass573.35
IUPAC Name1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium
SMILESCOc1ccc(-c2c(-c3ccc(OC)cc3)[n+](-c3cc(C(C)(C)C)ccc3C)cn2-c2cc(C(C)(C)C)ccc2C)cc1
InChIInChI=1S/C39H45N2O2/c1-26-11-17-30(38(3,4)5)23-34(26)40-25-41(35-24-31(39(6,7)8)18-12-27(35)2)37(29-15-21-33(43-10)22-16-29)36(40)28-13-19-32(42-9)20-14-28/h11-25H,1-10H3/q+1
InChIKeyWAUORIRYGNVBHN-UHFFFAOYSA-N
XLogP9.32
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-methoxyphenyl)-4,5-diphenylimidazol-1-ium
CID 102390739
2-tert-butyl-6-methoxynaphthalene;6-tert-butylnaphthalen-2-ol
CID 159191921
2,5-bis(4-methoxyphenyl)-1-methyl-4-[4-(trifluoromethyl)phenyl]imidazole
CID 53244019
1-methoxy-4-[1-methoxy-1-(4-methoxyphenyl)ethyl]benzene
CID 100982680
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-2H-imidazol-2-ylium;1-(5-tert-butyl-2-methylphenyl)-3-(2,5-dimethylphenyl)-4-(4-methoxyphenyl)-5-(4-methylphenyl)-2H-imidazol-2-ylium;carbanide;tris(dichlororuthenium);4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ylium;tris(1-methyl-4-propan-2-ylbenzene)
CID 158078608
2-tert-butyl-6-(4-methoxyphenyl)-9,10-bis(4-phenylphenyl)anthracene
CID 59002256
2-tert-butyl-4-methoxy-1-methylbenzene;hydrofluoride
CID 157336845
4-(5-tert-butyl-2-methylphenyl)-1,2,4-triazole
CID 146480340
1-methoxy-4-(2-methylpent-3-yn-2-yl)benzene
CID 19066508
2,6-ditert-butyl-4-(4-methoxyphenyl)thiopyrylium iodide
CID 45045071
1-(2,5-dimethylphenyl)-5-(4-methoxyphenyl)triazole-4-carbaldehyde
CID 94936057
2-(4-tert-butylphenyl)-6-methoxy-1,3-benzothiazole
CID 101474681

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium?
The IUPAC name of 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium (CID 154707663) is 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium.
What is the SMILES notation for 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium?
The canonical SMILES for 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium is COc1ccc(-c2c(-c3ccc(OC)cc3)[n+](-c3cc(C(C)(C)C)ccc3C)cn2-c2cc(C(C)(C)C)ccc2C)cc1.
What is the InChIKey of 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium?
The InChIKey is WAUORIRYGNVBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N2O2/c1-26-11-17-30(38(3,4)5)23-34(26)40-25-41(35-24-31(39(6,7)8)18-12-27(35)2)37(29-15-21-33(43-10)22-16-29)36(40)28-13-19-32(42-9)20-14-28/h11-25H,1-10H3/q+1.
What are the key properties of 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium?
1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium has a molecular weight of 573.80 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-tert-butyl-2-methylphenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-ium is sourced from PubChem (CID 154707663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).