2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium

C33H24FN2O+ — CID 152876595

IUPAC2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C33H24FN2O/c1-21-16-18-26-25-19-17-23(34)20-30(25)37-32(26)31(21)33-35(2)28-14-8-9-15-29(28)36(33)27-13-7-6-12-24(27)22-10-4-3-5-11-22/h3-20H,1-2H3/q+1
InChIKeyHDWRKUOJAGKMMK-UHFFFAOYSA-N
MW483.57 g/mol
LogP8.14
Rot. Bonds3

About 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium

2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium (PubChem CID 152876595) has the molecular formula C33H24FN2O+ and a molecular weight of 483.57 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
PubChem CID152876595
Molecular FormulaC33H24FN2O+
Molecular Weight483.57 g/mol
Exact Mass483.19
IUPAC Name2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C
InChIInChI=1S/C33H24FN2O/c1-21-16-18-26-25-19-17-23(34)20-30(25)37-32(26)31(21)33-35(2)28-14-8-9-15-29(28)36(33)27-13-7-6-12-24(27)22-10-4-3-5-11-22/h3-20H,1-2H3/q+1
InChIKeyHDWRKUOJAGKMMK-UHFFFAOYSA-N
XLogP8.14
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 58.14
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

2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162655764
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone bromide
CID 162657974
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide
CID 162662789
5-Dibenzofuran-4-ylimidazo[1,2-a]pyridine
CID 46942625
1-(4-Methoxyphenyl)-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726548
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-[2-Methyl-3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylmethyl)benzimidazol-3-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 137635163
4-[1-(3-Naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzoic acid
CID 155561107
4-[1-(3-Naphthalen-1-yloxy-3-oxopropyl)benzimidazol-2-yl]benzoic acid
CID 141483210
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 162643142
2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 162652217

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium (CID 152876595) is 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium is Cc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2ccccc2-c2ccccc2)c2ccccc2[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?
The InChIKey is HDWRKUOJAGKMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24FN2O/c1-21-16-18-26-25-19-17-23(34)20-30(25)37-32(26)31(21)33-35(2)28-14-8-9-15-29(28)36(33)27-13-7-6-12-24(27)22-10-4-3-5-11-22/h3-20H,1-2H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium?
2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium has a molecular weight of 483.57 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 152876595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).