2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium

C35H26FN2O+ — CID 164849320

IUPAC2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H26FN2O/c1-23-16-17-28-29-18-19-30(36)32(26-13-9-12-25(22-26)24-10-5-3-6-11-24)34(29)39-33(28)31(23)35-37(2)20-21-38(35)27-14-7-4-8-15-27/h3-22H,1-2H3/q+1
InChIKeyYDIBNSPOLOXEHX-UHFFFAOYSA-N
MW509.60 g/mol
LogP8.65
Rot. Bonds4

About 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium

2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium (PubChem CID 164849320) has the molecular formula C35H26FN2O+ and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium
PubChem CID164849320
Molecular FormulaC35H26FN2O+
Molecular Weight509.60 g/mol
Exact Mass509.20
IUPAC Name2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H26FN2O/c1-23-16-17-28-29-18-19-30(36)32(26-13-9-12-25(22-26)24-10-5-3-6-11-24)34(29)39-33(28)31(23)35-37(2)20-21-38(35)27-14-7-4-8-15-27/h3-22H,1-2H3/q+1
InChIKeyYDIBNSPOLOXEHX-UHFFFAOYSA-N
XLogP8.65
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 58.65
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-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium?
The IUPAC name of 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium (CID 164849320) is 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium?
The canonical SMILES for 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium is Cc1ccc2c(oc3c(-c4cccc(-c5ccccc5)c4)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium?
The InChIKey is YDIBNSPOLOXEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN2O/c1-23-16-17-28-29-18-19-30(36)32(26-13-9-12-25(22-26)24-10-5-3-6-11-24)34(29)39-33(28)31(23)35-37(2)20-21-38(35)27-14-7-4-8-15-27/h3-22H,1-2H3/q+1.
What are the key properties of 2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium?
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium has a molecular weight of 509.60 g/mol, XLogP of 8.65, 4 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-(3-phenylphenyl)dibenzofuran-4-yl]-1-methyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 164849320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).