1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium

C33H28NO+ — CID 140881358

IUPAC1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)cc(C([2H])([2H])[2H])c1-c1ccc[n+](C)c1-c1ccc2oc3ccccc3c2c1C
InChIInChI=1S/C33H28NO/c1-21-19-25(24-11-6-5-7-12-24)20-22(2)31(21)28-14-10-18-34(4)33(28)26-16-17-30-32(23(26)3)27-13-8-9-15-29(27)35-30/h5-20H,1-4H3/q+1/i1D3,2D3
InChIKeyBRQMZEGTNOXBRQ-WFGJKAKNSA-N
MW460.63 g/mol
LogP8.34
Rot. Bonds5

About 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium

1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium (PubChem CID 140881358) has the molecular formula C33H28NO+ and a molecular weight of 460.63 g/mol. Its IUPAC name is 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium
PubChem CID140881358
Molecular FormulaC33H28NO+
Molecular Weight460.63 g/mol
Exact Mass460.25
IUPAC Name1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)cc(C([2H])([2H])[2H])c1-c1ccc[n+](C)c1-c1ccc2oc3ccccc3c2c1C
InChIInChI=1S/C33H28NO/c1-21-19-25(24-11-6-5-7-12-24)20-22(2)31(21)28-14-10-18-34(4)33(28)26-16-17-30-32(23(26)3)27-13-8-9-15-29(27)35-30/h5-20H,1-4H3/q+1/i1D3,2D3
InChIKeyBRQMZEGTNOXBRQ-WFGJKAKNSA-N
XLogP8.34
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 58.34
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

3-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methyldibenzofuran-3-yl)pyridin-1-ium;1-methyl-2-(2-methyldibenzofuran-3-yl)-3-[4-methyl-2-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-(2-methyldibenzofuran-3-yl)-3-[2-(trideuteriomethyl)phenyl]pyridin-1-ium;3-methyl-4-[1-methyl-3-[2-methyl-4-phenyl-6-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]-[1]benzofuro[3,2-b]pyridine
CID 158683935
2-(4-dibenzofuran-1-yl-2-methylphenyl)-1-methylpyridin-1-ium
CID 171746810
2-methyl-1-(2-methylphenyl)-[1]benzofuro[3,2-c]pyridin-2-ium
CID 90880561
2-(3,5-diphenylphenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 134164763
1-[3,5-bis(3-phenylphenyl)phenyl]dibenzofuran
CID 154618828
16,25-dimethyl-17,24-bis(2-methylphenyl)-6,35-dioxanonacyclo[25.11.0.02,14.05,13.07,12.015,20.021,26.028,36.029,34]octatriaconta-1(27),2(14),3,5(13),7,9,11,15(20),16,18,21(26),22,24,28(36),29,31,33,37-octadecaene
CID 146383205
1-[1,2,3,4,5,6,7,8-octamethyl-10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 167347121
3,4-dimethyl-1-(trideuteriomethyl)dibenzofuran
CID 167687599
4-methyl-3-(2-methylphenyl)-N-[4-[2-(1-phenyldibenzofuran-2-yl)dibenzofuran-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 138481542
1-methyl-2-[7-methyl-5-(trideuteriomethyl)-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]pyridin-1-ium
CID 153418131
2-deuterio-6-(1,7-dimethyl-6-phenyldibenzofuran-2-yl)-1-methyl-3-(trideuteriomethyl)pyridin-1-ium
CID 163624003
5-[9-[3-phenyl-5-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]naphtho[2,1-b][1]benzofuran
CID 167419865

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium (CID 140881358) is 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium is [2H]C([2H])([2H])c1cc(-c2ccccc2)cc(C([2H])([2H])[2H])c1-c1ccc[n+](C)c1-c1ccc2oc3ccccc3c2c1C.
What is the InChIKey of 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium?
The InChIKey is BRQMZEGTNOXBRQ-WFGJKAKNSA-N. The full InChI is InChI=1S/C33H28NO/c1-21-19-25(24-11-6-5-7-12-24)20-22(2)31(21)28-14-10-18-34(4)33(28)26-16-17-30-32(23(26)3)27-13-8-9-15-29(27)35-30/h5-20H,1-4H3/q+1/i1D3,2D3.
What are the key properties of 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium?
1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium has a molecular weight of 460.63 g/mol, XLogP of 8.34, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 140881358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).