2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium

C34H25FNO+ — CID 169077066

IUPAC2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
SMILES[2H]c1c(-c2c(F)ccc3c2oc2c(-c4cc(C)cc[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C34H25FNO/c1-20-16-17-36(3)30(18-20)31-21(2)12-13-26-27-14-15-29(35)32(34(27)37-33(26)31)28-19-22-8-4-5-9-23(22)24-10-6-7-11-25(24)28/h4-19H,1-3H3/q+1/i19D
InChIKeyQMOLIYKFQCBEEM-YUIGOLOMSA-N
MW483.58 g/mol
LogP8.81
Rot. Bonds2

About 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium

2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium (PubChem CID 169077066) has the molecular formula C34H25FNO+ and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
PubChem CID169077066
Molecular FormulaC34H25FNO+
Molecular Weight483.58 g/mol
Exact Mass483.20
IUPAC Name2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
SMILES[2H]c1c(-c2c(F)ccc3c2oc2c(-c4cc(C)cc[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12
InChIInChI=1S/C34H25FNO/c1-20-16-17-36(3)30(18-20)31-21(2)12-13-26-27-14-15-29(35)32(34(27)37-33(26)31)28-19-22-8-4-5-9-23(22)24-10-6-7-11-25(24)28/h4-19H,1-3H3/q+1/i19D
InChIKeyQMOLIYKFQCBEEM-YUIGOLOMSA-N
XLogP8.81
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 58.81
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'}

Analyze 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium with MolForge

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Related Compounds

4-(10-deuteriophenanthren-9-yl)-6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169077161
4-tert-butyl-2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077197
2-[6-(10-deuteriophenanthren-9-yl)-8-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077035
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 169077031
1,4-dimethyl-2-(7-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-8-yl)pyridin-1-ium
CID 159882265
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 158153176
2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-4-yl]benzonitrile
CID 166043452
2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849762
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 169077060
2-(7-fluoro-3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 164849455

Frequently Asked Questions

What is the IUPAC name of 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The IUPAC name of 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium (CID 169077066) is 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium is [2H]c1c(-c2c(F)ccc3c2oc2c(-c4cc(C)cc[n+]4C)c(C)ccc23)c2ccccc2c2ccccc12.
What is the InChIKey of 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
The InChIKey is QMOLIYKFQCBEEM-YUIGOLOMSA-N. The full InChI is InChI=1S/C34H25FNO/c1-20-16-17-36(3)30(18-20)31-21(2)12-13-26-27-14-15-29(35)32(34(27)37-33(26)31)28-19-22-8-4-5-9-23(22)24-10-6-7-11-25(24)28/h4-19H,1-3H3/q+1/i19D.
What are the key properties of 2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium?
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium has a molecular weight of 483.58 g/mol, XLogP of 8.81, 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)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 169077066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).