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

C112H97N5O4+4 — CID 158683935

IUPAC3-[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
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)cc(C)c1-c1ccc[n+](C)c1-c1c(C)cnc2c1oc1ccccc12.[2H]C([2H])([2H])c1cc(C)ccc1-c1ccc[n+](C)c1-c1cc2oc3ccccc3c2cc1C.[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc[n+](C)c1-c1cc2oc3ccccc3c2cc1C.[2H]C([2H])([2H])c1ccccc1-c1ccc[n+](C)c1-c1cc2oc3ccccc3c2cc1C
InChIInChI=1S/C32H27N2O.2C27H24NO.C26H22NO/c1-20-17-24(23-11-6-5-7-12-23)18-21(2)28(20)26-14-10-16-34(4)31(26)29-22(3)19-33-30-25-13-8-9-15-27(25)35-32(29)30;1-17-9-7-10-18(2)26(17)21-12-8-14-28(4)27(21)22-16-25-23(15-19(22)3)20-11-5-6-13-24(20)29-25;1-17-11-12-20(18(2)14-17)22-9-7-13-28(4)27(22)23-16-26-24(15-19(23)3)21-8-5-6-10-25(21)29-26;1-17-9-4-5-10-19(17)21-12-8-14-27(3)26(21)22-16-25-23(15-18(22)2)20-11-6-7-13-24(20)28-25/h5-19H,1-4H3;2*5-16H,1-4H3;4-16H,1-3H3/q4*+1/i1D3;1D3,2D3;2D3;1D3
InChIKeyNLNFKKVPXSDMSY-UYGQONGDSA-N
MW1592.13 g/mol
LogP27.43
Rot. Bonds14

About 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

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 (PubChem CID 158683935) has the molecular formula C112H97N5O4+4 and a molecular weight of 1592.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158683935
Molecular FormulaC112H97N5O4+4
Molecular Weight1592.13 g/mol
Exact Mass1590.85
IUPAC Name3-[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
SMILES[2H]C([2H])([2H])c1cc(-c2ccccc2)cc(C)c1-c1ccc[n+](C)c1-c1c(C)cnc2c1oc1ccccc12.[2H]C([2H])([2H])c1cc(C)ccc1-c1ccc[n+](C)c1-c1cc2oc3ccccc3c2cc1C.[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc[n+](C)c1-c1cc2oc3ccccc3c2cc1C.[2H]C([2H])([2H])c1ccccc1-c1ccc[n+](C)c1-c1cc2oc3ccccc3c2cc1C
InChIInChI=1S/C32H27N2O.2C27H24NO.C26H22NO/c1-20-17-24(23-11-6-5-7-12-23)18-21(2)28(20)26-14-10-16-34(4)31(26)29-22(3)19-33-30-25-13-8-9-15-27(25)35-32(29)30;1-17-9-7-10-18(2)26(17)21-12-8-14-28(4)27(21)22-16-25-23(15-19(22)3)20-11-5-6-13-24(20)29-25;1-17-11-12-20(18(2)14-17)22-9-7-13-28(4)27(22)23-16-26-24(15-19(23)3)21-8-5-6-10-25(21)29-26;1-17-9-4-5-10-19(17)21-12-8-14-27(3)26(21)22-16-25-23(15-18(22)2)20-11-6-7-13-24(20)28-25/h5-19H,1-4H3;2*5-16H,1-4H3;4-16H,1-3H3/q4*+1/i1D3;1D3,2D3;2D3;1D3
InChIKeyNLNFKKVPXSDMSY-UYGQONGDSA-N
XLogP27.43
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms121
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001592.13
LogP ≤ 527.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-methyl-2-(1-methyldibenzofuran-2-yl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140881358
3-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-3-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-methyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-phenyl-2,6-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-[4-phenyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 159974153
3-(2,4-dimethylphenyl)-1-methyl-2-(2-methylphenyl)pyridin-1-ium
CID 140881406
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
8-[3-[2,6-bis(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 158814787
2-dibenzofuran-4-yl-4-[4-fluoro-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine
CID 159938299
1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
CID 140827676
2-[2-[5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-3-phenyl-2-(trideuteriomethyl)phenoxy]dibenzofuran-4-yl]-4-(2,4-dimethylphenyl)-5-methylpyridine
CID 162771227
2-dibenzofuran-4-yl-5-methyl-4-(6-methylnaphthalen-2-yl)pyridine
CID 176779607
4-[3-(4-methylphenyl)-5-phenylphenyl]dibenzofuran
CID 70812680
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849679
4-[2,6-bis(trideuteriomethyl)phenyl]-1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-4-[4-methyl-2,6-bis(trideuteriomethyl)phenyl]-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-4-[4-methyl-2-(trideuteriomethyl)phenyl]-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-[2-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 159418474

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1cc(-c2ccccc2)cc(C)c1-c1ccc[n+](C)c1-c1c(C)cnc2c1oc1ccccc12.[2H]C([2H])([2H])c1cc(C)ccc1-c1ccc[n+](C)c1-c1cc2oc3ccccc3c2cc1C.[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc[n+](C)c1-c1cc2oc3ccccc3c2cc1C.[2H]C([2H])([2H])c1ccccc1-c1ccc[n+](C)c1-c1cc2oc3ccccc3c2cc1C.
What is the InChIKey of 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?
The InChIKey is NLNFKKVPXSDMSY-UYGQONGDSA-N. The full InChI is InChI=1S/C32H27N2O.2C27H24NO.C26H22NO/c1-20-17-24(23-11-6-5-7-12-23)18-21(2)28(20)26-14-10-16-34(4)31(26)29-22(3)19-33-30-25-13-8-9-15-27(25)35-32(29)30;1-17-9-7-10-18(2)26(17)21-12-8-14-28(4)27(21)22-16-25-23(15-19(22)3)20-11-5-6-13-24(20)29-25;1-17-11-12-20(18(2)14-17)22-9-7-13-28(4)27(22)23-16-26-24(15-19(23)3)21-8-5-6-10-25(21)29-26;1-17-9-4-5-10-19(17)21-12-8-14-27(3)26(21)22-16-25-23(15-18(22)2)20-11-6-7-13-24(20)28-25/h5-19H,1-4H3;2*5-16H,1-4H3;4-16H,1-3H3/q4*+1/i1D3;1D3,2D3;2D3;1D3.
What are the key properties of 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?
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 has a molecular weight of 1592.13 g/mol, XLogP of 27.43, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158683935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).