2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium

C30H25F2N2O+ — CID 149027843

IUPAC2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C30H25F2N2O/c1-17(2)20-9-5-6-10-23(20)34-25-12-8-7-11-24(25)33(4)30(34)27-18(3)15-22(32)28-21-14-13-19(31)16-26(21)35-29(27)28/h5-17H,1-4H3/q+1
InChIKeyHXJOQSBOIFSFJR-UHFFFAOYSA-N
MW467.54 g/mol
LogP7.73
Rot. Bonds3

About 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium

2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium (PubChem CID 149027843) has the molecular formula C30H25F2N2O+ and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium.

Molecular Properties

Compound Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
PubChem CID149027843
Molecular FormulaC30H25F2N2O+
Molecular Weight467.54 g/mol
Exact Mass467.19
IUPAC Name2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
SMILESCc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C30H25F2N2O/c1-17(2)20-9-5-6-10-23(20)34-25-12-8-7-11-24(25)33(4)30(34)27-18(3)15-22(32)28-21-14-13-19(31)16-26(21)35-29(27)28/h5-17H,1-4H3/q+1
InChIKeyHXJOQSBOIFSFJR-UHFFFAOYSA-N
XLogP7.73
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 57.73
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-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-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
US9732075, Example 7.51
CID 118127083
1-Phenyl-2-[3-[(2-phenyl-1-benzofuran-3-yl)methyl]benzimidazol-3-ium-1-yl]ethanone bromide
CID 71726544

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
The IUPAC name of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium (CID 149027843) is 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium.
What is the SMILES notation for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
The canonical SMILES for 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium is Cc1cc(F)c2c(oc3cc(F)ccc32)c1-c1n(-c2ccccc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
The InChIKey is HXJOQSBOIFSFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N2O/c1-17(2)20-9-5-6-10-23(20)34-25-12-8-7-11-24(25)33(4)30(34)27-18(3)15-22(32)28-21-14-13-19(31)16-26(21)35-29(27)28/h5-17H,1-4H3/q+1.
What are the key properties of 2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium?
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium has a molecular weight of 467.54 g/mol, XLogP of 7.73, 3 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-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium is sourced from PubChem (CID 149027843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).