2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium

C35H25F2N2O+ — CID 153464614

IUPAC2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H25F2N2O/c1-22-20-29(37)32-28-17-16-25(36)21-30(28)40-34(32)31(22)35-38(2)18-19-39(35)33-26(23-10-5-3-6-11-23)14-9-15-27(33)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1
InChIKeyXBDHUEVKYXVXHA-UHFFFAOYSA-N
MW527.59 g/mol
LogP8.79
Rot. Bonds4

About 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium

2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium (PubChem CID 153464614) has the molecular formula C35H25F2N2O+ and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
PubChem CID153464614
Molecular FormulaC35H25F2N2O+
Molecular Weight527.59 g/mol
Exact Mass527.19
IUPAC Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H25F2N2O/c1-22-20-29(37)32-28-17-16-25(36)21-30(28)40-34(32)31(22)35-38(2)18-19-39(35)33-26(23-10-5-3-6-11-23)14-9-15-27(33)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1
InChIKeyXBDHUEVKYXVXHA-UHFFFAOYSA-N
XLogP8.79
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 58.79
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-(4-fluorophenyl)ethanone bromide
CID 71726798
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-[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
46-Ethyl-25,40-dimethoxy-22,29,46-triaza-19,32-diazonianonacyclo[32.2.2.214,17.224,27.13,7.16,9.18,12.119,22.129,32]heptatetraconta-1(36),3(47),4,6,8,10,12(45),14(44),15,17(43),19(42),20,24(41),25,27(40),32(39),34,37-octadecaene-2,13-dione dibromide
CID 44578351
3-[3-(1-Benzofuran-2-yl)phenyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine
CID 71699623
1-(2,4-diisopropyldibenzo[b,d]furan-3-yl)-2-phenyl-1H-imidazole
CID 58400869
N-[2-[5-[(2-butylimidazol-1-yl)methyl]-1-benzofuran-2-yl]phenyl]-2,2,2-trifluoroacetamide
CID 57243320

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium?
The IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium (CID 153464614) is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium?
The canonical SMILES for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium is Cc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium?
The InChIKey is XBDHUEVKYXVXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F2N2O/c1-22-20-29(37)32-28-17-16-25(36)21-30(28)40-34(32)31(22)35-38(2)18-19-39(35)33-26(23-10-5-3-6-11-23)14-9-15-27(33)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1.
What are the key properties of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium?
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium has a molecular weight of 527.59 g/mol, XLogP of 8.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 153464614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).