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

C35H24FN2OS+ — CID 164849420

IUPAC2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)sc4ccccc45)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H24FN2OS/c1-21-12-14-26-27-16-17-28(36)32(22-13-15-25-24-10-6-7-11-29(24)40-30(25)20-22)34(27)39-33(26)31(21)35-37(2)18-19-38(35)23-8-4-3-5-9-23/h3-20H,1-2H3/q+1
InChIKeyUOVBSVRSJQTPJR-UHFFFAOYSA-N
MW539.66 g/mol
LogP9.35
Rot. Bonds3

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

2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (PubChem CID 164849420) has the molecular formula C35H24FN2OS+ and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
PubChem CID164849420
Molecular FormulaC35H24FN2OS+
Molecular Weight539.66 g/mol
Exact Mass539.16
IUPAC Name2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)sc4ccccc45)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C
InChIInChI=1S/C35H24FN2OS/c1-21-12-14-26-27-16-17-28(36)32(22-13-15-25-24-10-6-7-11-29(24)40-30(25)20-22)34(27)39-33(26)31(21)35-37(2)18-19-38(35)23-8-4-3-5-9-23/h3-20H,1-2H3/q+1
InChIKeyUOVBSVRSJQTPJR-UHFFFAOYSA-N
XLogP9.35
TPSA21.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-2-yl)-6-(7-pyridin-3-yldibenzothiophen-3-yl)-1,3,5-triazine
CID 138519473
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519725
2-(7-Fluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-phenylimidazol-1-ium
CID 147064190
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 147196961
2-(3-Fluoronaphthalen-1-yl)-4-(7-phenyldibenzofuran-1-yl)-6-(7-pyridin-3-yldibenzothiophen-2-yl)-1,3,5-triazine
CID 147710318
2-(7,9-Difluoro-3-methyldibenzofuran-2-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
CID 148182732
2-(7,9-Difluoro-2-methyldibenzofuran-3-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 148531447
2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-1-yl]-4-phenyl-6-(6-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 149135658
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)imidazol-1-ium
CID 153464294
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium
CID 153464314
2-(7-Fluoro-2-methyldibenzofuran-3-yl)-1-methyl-3-(2-propan-2-ylphenyl)imidazol-1-ium
CID 153464343

Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The IUPAC name of 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium (CID 164849420) is 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The canonical SMILES for 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)sc4ccccc45)c(F)ccc32)c1-c1n(-c2ccccc2)cc[n+]1C.
What is the InChIKey of 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
The InChIKey is UOVBSVRSJQTPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24FN2OS/c1-21-12-14-26-27-16-17-28(36)32(22-13-15-25-24-10-6-7-11-29(24)40-30(25)20-22)34(27)39-33(26)31(21)35-37(2)18-19-38(35)23-8-4-3-5-9-23/h3-20H,1-2H3/q+1.
What are the key properties of 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium?
2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium has a molecular weight of 539.66 g/mol, XLogP of 9.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 164849420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).