2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium

C29H22FN2O+ — CID 167357584

IUPAC2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C29H22FN2O/c1-19-13-14-22-23-15-16-24(30)26(20-9-5-3-6-10-20)28(23)33-27(22)25(19)29-31(2)17-18-32(29)21-11-7-4-8-12-21/h3-18H,1-2H3/q+1
InChIKeyNRHVLXVTWGSMCW-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.98
Rot. Bonds3

About 2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium

2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (PubChem CID 167357584) has the molecular formula C29H22FN2O+ and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
PubChem CID167357584
Molecular FormulaC29H22FN2O+
Molecular Weight433.51 g/mol
Exact Mass433.17
IUPAC Name2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3c(-c4ccccc4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C29H22FN2O/c1-19-13-14-22-23-15-16-24(30)26(20-9-5-3-6-10-20)28(23)33-27(22)25(19)29-31(2)17-18-32(29)21-11-7-4-8-12-21/h3-18H,1-2H3/q+1
InChIKeyNRHVLXVTWGSMCW-UHFFFAOYSA-N
XLogP6.98
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.98
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-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The IUPAC name of 2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (CID 167357584) is 2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The canonical SMILES for 2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is Cc1ccc2c(oc3c(-c4ccccc4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The InChIKey is NRHVLXVTWGSMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN2O/c1-19-13-14-22-23-15-16-24(30)26(20-9-5-3-6-10-20)28(23)33-27(22)25(19)29-31(2)17-18-32(29)21-11-7-4-8-12-21/h3-18H,1-2H3/q+1.
What are the key properties of 2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium has a molecular weight of 433.51 g/mol, XLogP of 6.98, 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-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 167357584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).