2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium

C30H26FN2O+ — CID 153464445

IUPAC2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1cc2oc3cc(F)ccc3c2cc1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C30H26FN2O/c1-18(2)21-9-5-6-10-25(21)33-27-12-8-7-11-26(27)32(4)30(33)23-17-24-22-14-13-20(31)16-29(22)34-28(24)15-19(23)3/h5-18H,1-4H3/q+1
InChIKeyDBARMZDIAJTCJG-UHFFFAOYSA-N
MW449.55 g/mol
LogP7.59
Rot. Bonds3

About 2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium

2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium (PubChem CID 153464445) has the molecular formula C30H26FN2O+ and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
PubChem CID153464445
Molecular FormulaC30H26FN2O+
Molecular Weight449.55 g/mol
Exact Mass449.20
IUPAC Name2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1cc2oc3cc(F)ccc3c2cc1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C30H26FN2O/c1-18(2)21-9-5-6-10-25(21)33-27-12-8-7-11-26(27)32(4)30(33)23-17-24-22-14-13-20(31)16-29(22)34-28(24)15-19(23)3/h5-18H,1-4H3/q+1
InChIKeyDBARMZDIAJTCJG-UHFFFAOYSA-N
XLogP7.59
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 57.59
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
2-[4-[5-(1H-benzimidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139629
2-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzofuran-5-yl]-1H-benzimidazole
CID 25139630
2-[4-[5-(4,5-dihydro-1H-imidazol-2-yl)benzofuran-2-yl]phenyl]-1H-benzimidazole
CID 25139631
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
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-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium (CID 153464445) is 2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium is Cc1cc2oc3cc(F)ccc3c2cc1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
The InChIKey is DBARMZDIAJTCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN2O/c1-18(2)21-9-5-6-10-25(21)33-27-12-8-7-11-26(27)32(4)30(33)23-17-24-22-14-13-20(31)16-29(22)34-28(24)15-19(23)3/h5-18H,1-4H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
2-(7-fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium has a molecular weight of 449.55 g/mol, XLogP of 7.59, 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-2-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 153464445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).