2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium

C36H37N2O+ — CID 176787558

IUPAC2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)n4)cccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C36H37N2O/c1-22-16-18-26-25-13-11-14-27(28-20-24(35(2,3)4)21-31(37-28)36(5,6)7)33(25)39-34(26)32(22)30-19-17-23-12-9-10-15-29(23)38(30)8/h9-21H,1-8H3/q+1
InChIKeyNJXWBRYFYBITNG-UHFFFAOYSA-N
MW513.71 g/mol
LogP9.20
Rot. Bonds2

About 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium

2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium (PubChem CID 176787558) has the molecular formula C36H37N2O+ and a molecular weight of 513.71 g/mol. Its IUPAC name is 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
PubChem CID176787558
Molecular FormulaC36H37N2O+
Molecular Weight513.71 g/mol
Exact Mass513.29
IUPAC Name2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)n4)cccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C36H37N2O/c1-22-16-18-26-25-13-11-14-27(28-20-24(35(2,3)4)21-31(37-28)36(5,6)7)33(25)39-34(26)32(22)30-19-17-23-12-9-10-15-29(23)38(30)8/h9-21H,1-8H3/q+1
InChIKeyNJXWBRYFYBITNG-UHFFFAOYSA-N
XLogP9.20
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.71
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium with MolForge

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Related Compounds

2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787829
2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787893
2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787825
2-[6-(2,6-ditert-butylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-1,3-dimethylbenzimidazol-3-ium
CID 176787709
1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358127
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357541
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
1-methyl-6-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyrimidin-1-ium
CID 167357635
2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140802292
2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine
CID 176787806
5-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-6-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 167357424

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The IUPAC name of 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium (CID 176787558) is 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium.
What is the SMILES notation for 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The canonical SMILES for 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium is Cc1ccc2c(oc3c(-c4cc(C(C)(C)C)cc(C(C)(C)C)n4)cccc32)c1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The InChIKey is NJXWBRYFYBITNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N2O/c1-22-16-18-26-25-13-11-14-27(28-20-24(35(2,3)4)21-31(37-28)36(5,6)7)33(25)39-34(26)32(22)30-19-17-23-12-9-10-15-29(23)38(30)8/h9-21H,1-8H3/q+1.
What are the key properties of 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium has a molecular weight of 513.71 g/mol, XLogP of 9.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,6-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium is sourced from PubChem (CID 176787558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).