2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium

C21H19FNO+ — CID 177273062

IUPAC2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1c(F)ccc2c1oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]3C)c(C)ccc12
InChIInChI=1S/C21H19FNO/c1-12-5-7-17-16-8-6-15(22)10-19(16)24-21(17)20(12)18-9-13(2)14(3)11-23(18)4/h5-11H,1-4H3/q+1/i2D3,3D3,10D
InChIKeyQKKUHPRSZWQHGQ-SNQAWNDDSA-N
MW327.43 g/mol
LogP5.14
Rot. Bonds3

About 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium

2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium (PubChem CID 177273062) has the molecular formula C21H19FNO+ and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
PubChem CID177273062
Molecular FormulaC21H19FNO+
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1c(F)ccc2c1oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]3C)c(C)ccc12
InChIInChI=1S/C21H19FNO/c1-12-5-7-17-16-8-6-15(22)10-19(16)24-21(17)20(12)18-9-13(2)14(3)11-23(18)4/h5-11H,1-4H3/q+1/i2D3,3D3,10D
InChIKeyQKKUHPRSZWQHGQ-SNQAWNDDSA-N
XLogP5.14
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 168730919
5-fluoro-2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 159857293
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898
[4-[4-[2-(7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-4-yl]-3-(trideuteriomethyl)phenyl]phenyl]-trimethylsilane
CID 171724062
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728
16-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-9,14-dioxa-4-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 159507953
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404
2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157370919
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803
7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823590
4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3,7-dimethyl-[1]benzofuro[2,3-b]quinoline
CID 157080211

Frequently Asked Questions

What is the IUPAC name of 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium (CID 177273062) is 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium is [2H]c1c(F)ccc2c1oc1c(-c3cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])c[n+]3C)c(C)ccc12.
What is the InChIKey of 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium?
The InChIKey is QKKUHPRSZWQHGQ-SNQAWNDDSA-N. The full InChI is InChI=1S/C21H19FNO/c1-12-5-7-17-16-8-6-15(22)10-19(16)24-21(17)20(12)18-9-13(2)14(3)11-23(18)4/h5-11H,1-4H3/q+1/i2D3,3D3,10D.
What are the key properties of 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium?
2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium has a molecular weight of 327.43 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-deuterio-7-fluoro-3-methyldibenzofuran-4-yl)-1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 177273062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).