2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium

C35H25F2N2O+ — CID 148531447

IUPAC2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1cc(F)cc(F)c12
InChIInChI=1S/C35H25F2N2O/c1-22-18-29-31(40-32-20-25(36)19-30(37)33(29)32)21-28(22)35-38(2)16-17-39(35)34-26(23-10-5-3-6-11-23)14-9-15-27(34)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1
InChIKeyMIRHANZYUDJDKF-UHFFFAOYSA-N
MW527.59 g/mol
LogP8.79
Rot. Bonds4

About 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium

2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium (PubChem CID 148531447) has the molecular formula C35H25F2N2O+ and a molecular weight of 527.59 g/mol. Its IUPAC name is 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
PubChem CID148531447
Molecular FormulaC35H25F2N2O+
Molecular Weight527.59 g/mol
Exact Mass527.19
IUPAC Name2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
SMILESCc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1cc(F)cc(F)c12
InChIInChI=1S/C35H25F2N2O/c1-22-18-29-31(40-32-20-25(36)19-30(37)33(29)32)21-28(22)35-38(2)16-17-39(35)34-26(23-10-5-3-6-11-23)14-9-15-27(34)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1
InChIKeyMIRHANZYUDJDKF-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

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
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]benzimidazol-1-ium-1-yl]-1-(4-fluorophenyl)ethanone bromide
CID 72203962
2-[3-(1-Dibenzofuran-2-ylethyl)benzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 72206196
12-[4-(4-Methylimidazol-1-yl)butoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168286475
12-[3-(4-Methylimidazol-1-yl)propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168292130
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

Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium?
The IUPAC name of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium (CID 148531447) is 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium?
The canonical SMILES for 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium is Cc1cc2c(cc1-c1n(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc[n+]1C)oc1cc(F)cc(F)c12.
What is the InChIKey of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium?
The InChIKey is MIRHANZYUDJDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25F2N2O/c1-22-18-29-31(40-32-20-25(36)19-30(37)33(29)32)21-28(22)35-38(2)16-17-39(35)34-26(23-10-5-3-6-11-23)14-9-15-27(34)24-12-7-4-8-13-24/h3-21H,1-2H3/q+1.
What are the key properties of 2-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium?
2-(7,9-difluoro-2-methyldibenzofuran-3-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-(7,9-difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 148531447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).