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

C35H26FN2O+ — CID 153464475

IUPAC1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C35H26FN2O/c1-23-20-31-29-17-16-26(36)21-32(29)39-33(31)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
InChIKeyFSIDTMPUJNZGMA-UHFFFAOYSA-N
MW509.60 g/mol
LogP8.65
Rot. Bonds4

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

1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium (PubChem CID 153464475) 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-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium
PubChem CID153464475
Molecular FormulaC35H26FN2O+
Molecular Weight509.60 g/mol
Exact Mass509.20
IUPAC Name1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1cc(F)ccc12
InChIInChI=1S/C35H26FN2O/c1-23-20-31-29-17-16-26(36)21-32(29)39-33(31)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
InChIKeyFSIDTMPUJNZGMA-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'}

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Related Compounds

5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
2-[2-Ethyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]imidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 71726802
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-naphthalen-2-ylethanone bromide
CID 72204128
6-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942694
2-[3-[4-(1-Benzofuran-2-yl)phenyl]imidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 57404426
1-(4-Fluorophenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726550
1-Naphthalen-2-yl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726676
1-Benzyl-3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-1-ium bromide
CID 71726678
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]-2-methylimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72203765
2-[3-[Dibenzofuran-2-yl(phenyl)methyl]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72203962
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72206021

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium?
The IUPAC name of 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium (CID 153464475) is 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium.
What is the SMILES notation for 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium?
The canonical SMILES for 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium is Cc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1cc(F)ccc12.
What is the InChIKey of 1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium?
The InChIKey is FSIDTMPUJNZGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN2O/c1-23-20-31-29-17-16-26(36)21-32(29)39-33(31)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-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium?
1-(2,6-diphenylphenyl)-2-(7-fluoro-2-methyldibenzofuran-3-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-2-methyldibenzofuran-3-yl)-3-methylimidazol-3-ium is sourced from PubChem (CID 153464475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).