2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium

C27H24NO+ — CID 163624003

IUPAC2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1c(C([2H])([2H])[2H])ccc(-c2ccc3oc4c(-c5ccccc5)c(C)ccc4c3c2C)[n+]1C
InChIInChI=1S/C27H24NO/c1-17-10-14-23(28(4)16-17)21-13-15-24-26(19(21)3)22-12-11-18(2)25(27(22)29-24)20-8-6-5-7-9-20/h5-16H,1-4H3/q+1/i1D3,16D
InChIKeyWKNVQFABFAJVOC-KFHHUZHISA-N
MW382.52 g/mol
LogP6.67
Rot. Bonds3

About 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium

2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium (PubChem CID 163624003) has the molecular formula C27H24NO+ and a molecular weight of 382.52 g/mol. Its IUPAC name is 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium
PubChem CID163624003
Molecular FormulaC27H24NO+
Molecular Weight382.52 g/mol
Exact Mass382.21
IUPAC Name2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]c1c(C([2H])([2H])[2H])ccc(-c2ccc3oc4c(-c5ccccc5)c(C)ccc4c3c2C)[n+]1C
InChIInChI=1S/C27H24NO/c1-17-10-14-23(28(4)16-17)21-13-15-24-26(19(21)3)22-12-11-18(2)25(27(22)29-24)20-8-6-5-7-9-20/h5-16H,1-4H3/q+1/i1D3,16D
InChIKeyWKNVQFABFAJVOC-KFHHUZHISA-N
XLogP6.67
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium with MolForge

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Related Compounds

9-methyl-8-(1-methylpyridin-1-ium-2-yl)-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849771
1-methyl-2-(7-methyl-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-8-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 153418212
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
7-methyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]pyridine
CID 140791467
3,5-dideuterio-2-(7-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163629760
2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357869
1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 168730919
2-[7-fluoro-3-methyl-6-[4-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 166038074
9-(5-fluoro-1-methylpyridin-1-ium-2-yl)-8-methyl-4-(4-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282714
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
CID 162505826
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140827754

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium (CID 163624003) is 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium is [2H]c1c(C([2H])([2H])[2H])ccc(-c2ccc3oc4c(-c5ccccc5)c(C)ccc4c3c2C)[n+]1C.
What is the InChIKey of 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is WKNVQFABFAJVOC-KFHHUZHISA-N. The full InChI is InChI=1S/C27H24NO/c1-17-10-14-23(28(4)16-17)21-13-15-24-26(19(21)3)22-12-11-18(2)25(27(22)29-24)20-8-6-5-7-9-20/h5-16H,1-4H3/q+1/i1D3,16D.
What are the key properties of 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium?
2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 382.52 g/mol, XLogP of 6.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 163624003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).