2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C33H23FNO+ — CID 169077035

IUPAC2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1c(-c2cc(F)cc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C33H23FNO/c1-20-14-15-26-28-18-22(34)19-29(32(28)36-33(26)31(20)30-13-7-8-16-35(30)2)27-17-21-9-3-4-10-23(21)24-11-5-6-12-25(24)27/h3-19H,1-2H3/q+1/i17D
InChIKeyTVRSKNMMOURJMS-OKWSDYJOSA-N
MW469.56 g/mol
LogP8.50
Rot. Bonds2

About 2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 169077035) has the molecular formula C33H23FNO+ and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID169077035
Molecular FormulaC33H23FNO+
Molecular Weight469.56 g/mol
Exact Mass469.18
IUPAC Name2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1c(-c2cc(F)cc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C33H23FNO/c1-20-14-15-26-28-18-22(34)19-29(32(28)36-33(26)31(20)30-13-7-8-16-35(30)2)27-17-21-9-3-4-10-23(21)24-11-5-6-12-25(24)27/h3-19H,1-2H3/q+1/i17D
InChIKeyTVRSKNMMOURJMS-OKWSDYJOSA-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 ≤ 500469.56
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-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-phenanthren-9-yldibenzofuran-4-carbonitrile
CID 169077142
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-(3,8-dimethyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167357356
4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
2-(1-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077209
2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 170239195
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
2-[2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]benzonitrile
CID 166043398

Frequently Asked Questions

What is the IUPAC name of 2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 169077035) is 2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]c1c(-c2cc(F)cc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12.
What is the InChIKey of 2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is TVRSKNMMOURJMS-OKWSDYJOSA-N. The full InChI is InChI=1S/C33H23FNO/c1-20-14-15-26-28-18-22(34)19-29(32(28)36-33(26)31(20)30-13-7-8-16-35(30)2)27-17-21-9-3-4-10-23(21)24-11-5-6-12-25(24)27/h3-19H,1-2H3/q+1/i17D.
What are the key properties of 2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 469.56 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-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 169077035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).