2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium

C23H17F2N2O+ — CID 153464607

IUPAC2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C23H17F2N2O/c1-14-8-9-17-21-18(25)12-15(24)13-19(21)28-22(17)20(14)23-26(2)10-11-27(23)16-6-4-3-5-7-16/h3-13H,1-2H3/q+1
InChIKeyOEKHMBASXRWOQV-UHFFFAOYSA-N
MW375.40 g/mol
LogP5.45
Rot. Bonds2

About 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium

2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (PubChem CID 153464607) has the molecular formula C23H17F2N2O+ and a molecular weight of 375.40 g/mol. Its IUPAC name is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
PubChem CID153464607
Molecular FormulaC23H17F2N2O+
Molecular Weight375.40 g/mol
Exact Mass375.13
IUPAC Name2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C23H17F2N2O/c1-14-8-9-17-21-18(25)12-15(24)13-19(21)28-22(17)20(14)23-26(2)10-11-27(23)16-6-4-3-5-7-16/h3-13H,1-2H3/q+1
InChIKeyOEKHMBASXRWOQV-UHFFFAOYSA-N
XLogP5.45
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.40
LogP ≤ 55.45
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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Frequently Asked Questions

What is the IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The IUPAC name of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (CID 153464607) is 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The canonical SMILES for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The InChIKey is OEKHMBASXRWOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N2O/c1-14-8-9-17-21-18(25)12-15(24)13-19(21)28-22(17)20(14)23-26(2)10-11-27(23)16-6-4-3-5-7-16/h3-13H,1-2H3/q+1.
What are the key properties of 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium has a molecular weight of 375.40 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 153464607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).