1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium

C35H26FN2O+ — CID 153464559

IUPAC1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium
SMILESCc1cc2oc3cc(F)ccc3c2cc1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H26FN2O/c1-23-20-32-31(29-17-16-26(36)21-33(29)39-32)22-30(23)35-37(2)18-19-38(35)34-27(24-10-5-3-6-11-24)14-9-15-28(34)25-12-7-4-8-13-25/h3-22H,1-2H3/q+1
InChIKeyJDMWSYJBHCJPEU-UHFFFAOYSA-N
MW509.60 g/mol
LogP8.65
Rot. Bonds4

About 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium

1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium (PubChem CID 153464559) has the molecular formula C35H26FN2O+ and a molecular weight of 509.60 g/mol. Its IUPAC name is 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium
PubChem CID153464559
Molecular FormulaC35H26FN2O+
Molecular Weight509.60 g/mol
Exact Mass509.20
IUPAC Name1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium
SMILESCc1cc2oc3cc(F)ccc3c2cc1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H26FN2O/c1-23-20-32-31(29-17-16-26(36)21-33(29)39-32)22-30(23)35-37(2)18-19-38(35)34-27(24-10-5-3-6-11-24)14-9-15-28(34)25-12-7-4-8-13-25/h3-22H,1-2H3/q+1
InChIKeyJDMWSYJBHCJPEU-UHFFFAOYSA-N
XLogP8.65
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium with MolForge

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Related Compounds

4-(1-benzofuran-2-yl)-3-phenyl-N-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methyl]aniline
CID 44157209
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]-2-methylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72203767
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 72203958
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72204128
2-[3-(1-Dibenzofuran-2-ylethyl)-2-methylimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72205823
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]imidazol-3-ium-1-yl]-1,2-diphenylethanone bromide
CID 72206384
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]-2-methylimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 72206563
2-[3-[4-(1-Benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 57404426
1-[4-(1-Benzofuran-2-yl)phenyl]-3-benzylimidazol-3-ium bromide
CID 70685479
2-[3-[1-Benzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 71510047
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]-2-methylimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72203765

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium (CID 153464559) is 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium is Cc1cc2oc3cc(F)ccc3c2cc1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C.
What is the InChIKey of 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium?
The InChIKey is JDMWSYJBHCJPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN2O/c1-23-20-32-31(29-17-16-26(36)21-33(29)39-32)22-30(23)35-37(2)18-19-38(35)34-27(24-10-5-3-6-11-24)14-9-15-28(34)25-12-7-4-8-13-25/h3-22H,1-2H3/q+1.
What are the key properties of 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium?
1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium has a molecular weight of 509.60 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-2-yl)-3-methylimidazol-3-ium is sourced from PubChem (CID 153464559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).