2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

C33H23FNO+ — CID 169077209

IUPAC2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1cc(F)c2c(oc3c(-c4cc5ccccc5c5ccccc45)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C33H23FNO/c1-20-18-28(34)31-26-15-9-14-25(32(26)36-33(31)30(20)29-16-7-8-17-35(29)2)27-19-21-10-3-4-11-22(21)23-12-5-6-13-24(23)27/h3-19H,1-2H3/q+1
InChIKeyPQBOBYYAUFSECG-UHFFFAOYSA-N
MW468.55 g/mol
LogP8.50
Rot. Bonds2

About 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 169077209) has the molecular formula C33H23FNO+ and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID169077209
Molecular FormulaC33H23FNO+
Molecular Weight468.55 g/mol
Exact Mass468.18
IUPAC Name2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILESCc1cc(F)c2c(oc3c(-c4cc5ccccc5c5ccccc45)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C33H23FNO/c1-20-18-28(34)31-26-15-9-14-25(32(26)36-33(31)30(20)29-16-7-8-17-35(29)2)27-19-21-10-3-4-11-22(21)23-12-5-6-13-24(23)27/h3-19H,1-2H3/q+1
InChIKeyPQBOBYYAUFSECG-UHFFFAOYSA-N
XLogP8.50
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
5,11-difluoro-9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 153464737
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 170239195
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
2-[7,9-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043460
2,5-difluoro-4,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464847
2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077035
1-methyl-2-(3-methyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)pyridin-1-ium
CID 148768297
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
5-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(3-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849586
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087

Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 169077209) is 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is Cc1cc(F)c2c(oc3c(-c4cc5ccccc5c5ccccc45)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is PQBOBYYAUFSECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23FNO/c1-20-18-28(34)31-26-15-9-14-25(32(26)36-33(31)30(20)29-16-7-8-17-35(29)2)27-19-21-10-3-4-11-22(21)23-12-5-6-13-24(23)27/h3-19H,1-2H3/q+1.
What are the key properties of 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 468.55 g/mol, XLogP of 8.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 169077209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).