2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

C25H21N2O+ — CID 153210796

IUPAC2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)cc[n+]3C)ccc(C)c12
InChIInChI=1S/C25H21N2O/c1-16-9-11-20(24-23(16)21-12-10-17(2)26-25(21)28-24)22-15-19(13-14-27(22)3)18-7-5-4-6-8-18/h4-15H,1-3H3/q+1
InChIKeyIMKMFBDEFNCHNG-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.76
Rot. Bonds2

About 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine

2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 153210796) has the molecular formula C25H21N2O+ and a molecular weight of 365.46 g/mol. Its IUPAC name is 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
PubChem CID153210796
Molecular FormulaC25H21N2O+
Molecular Weight365.46 g/mol
Exact Mass365.16
IUPAC Name2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
SMILESCc1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)cc[n+]3C)ccc(C)c12
InChIInChI=1S/C25H21N2O/c1-16-9-11-20(24-23(16)21-12-10-17(2)26-25(21)28-24)22-15-19(13-14-27(22)3)18-7-5-4-6-8-18/h4-15H,1-3H3/q+1
InChIKeyIMKMFBDEFNCHNG-UHFFFAOYSA-N
XLogP5.76
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159211467
bis(2,7-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine);2,7-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-5-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-2,5,7-trimethyl-[1]benzofuro[2,3-b]pyridine
CID 158739995
8-[4-(3,4-difluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123785520
5,12-dimethyl-13-(1-methylpyridin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140828100
2-(3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium
CID 147431002
1-methyl-2-(3-methyl-[1]benzofuro[3,2-b][1]benzofuran-2-yl)-4-phenylpyridin-1-ium
CID 140827676
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
8-[1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-2,5-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 156671586
8-[3-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(3-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 160871442
8-[4-(6,11-dimethyl-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 140861492
2,6-dimethyl-5-(5-phenyl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 90138348
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-phenylpyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 161441211

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine (CID 153210796) is 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)cc[n+]3C)ccc(C)c12.
What is the InChIKey of 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is IMKMFBDEFNCHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2O/c1-16-9-11-20(24-23(16)21-12-10-17(2)26-25(21)28-24)22-15-19(13-14-27(22)3)18-7-5-4-6-8-18/h4-15H,1-3H3/q+1.
What are the key properties of 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine?
2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 365.46 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 153210796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).