1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium

C29H22NO+ — CID 167357317

IUPAC1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H22NO/c1-19-13-16-25-24-11-7-10-23(22-15-14-20-8-3-4-9-21(20)18-22)28(24)31-29(25)27(19)26-12-5-6-17-30(26)2/h3-18H,1-2H3/q+1
InChIKeyUQNJKAJBULKNHM-UHFFFAOYSA-N
MW400.50 g/mol
LogP7.21
Rot. Bonds2

About 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium

1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium (PubChem CID 167357317) has the molecular formula C29H22NO+ and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
PubChem CID167357317
Molecular FormulaC29H22NO+
Molecular Weight400.50 g/mol
Exact Mass400.17
IUPAC Name1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5ccccc5c4)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C29H22NO/c1-19-13-16-25-24-11-7-10-23(22-15-14-20-8-3-4-9-21(20)18-22)28(24)31-29(25)27(19)26-12-5-6-17-30(26)2/h3-18H,1-2H3/q+1
InChIKeyUQNJKAJBULKNHM-UHFFFAOYSA-N
XLogP7.21
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 57.21
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-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
CID 167357635
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-naphthalen-2-yl-[1]benzofuro[2,3-c]pyridine
CID 167357348
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-naphthalen-2-yl-2-trimethylgermyldibenzofuran-3-carbonitrile
CID 167357908
2-(6-benzo[g][1]benzothiol-4-yl-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 170239195
9,9,10-trimethyl-2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]acridine
CID 166052158
2-(3,8-dimethyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077236
2-[6-(5-cyclopentyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051251
2-[6-(4,4-dideuterio-1,1-dimethyl-2,3-dihydro-1-benzogermin-7-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052140
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium (CID 167357317) is 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5ccccc5c4)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium?
The InChIKey is UQNJKAJBULKNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22NO/c1-19-13-16-25-24-11-7-10-23(22-15-14-20-8-3-4-9-21(20)18-22)28(24)31-29(25)27(19)26-12-5-6-17-30(26)2/h3-18H,1-2H3/q+1.
What are the key properties of 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium?
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium has a molecular weight of 400.50 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium is sourced from PubChem (CID 167357317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).