2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium

C36H37N2O+ — CID 176787825

IUPAC2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3ccc(-c4cc(C(C)(C)C)nc(C(C)(C)C)c4)cc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C36H37N2O/c1-22-13-16-26-27-19-24(25-20-31(35(2,3)4)37-32(21-25)36(5,6)7)15-18-30(27)39-34(26)33(22)29-17-14-23-11-9-10-12-28(23)38(29)8/h9-21H,1-8H3/q+1
InChIKeyIZLUQZXIUGZXJQ-UHFFFAOYSA-N
MW513.71 g/mol
LogP9.20
Rot. Bonds2

About 2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium

2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium (PubChem CID 176787825) has the molecular formula C36H37N2O+ and a molecular weight of 513.71 g/mol. Its IUPAC name is 2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
PubChem CID176787825
Molecular FormulaC36H37N2O+
Molecular Weight513.71 g/mol
Exact Mass513.29
IUPAC Name2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3ccc(-c4cc(C(C)(C)C)nc(C(C)(C)C)c4)cc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C36H37N2O/c1-22-13-16-26-27-19-24(25-20-31(35(2,3)4)37-32(21-25)36(5,6)7)15-18-30(27)39-34(26)33(22)29-17-14-23-11-9-10-12-28(23)38(29)8/h9-21H,1-8H3/q+1
InChIKeyIZLUQZXIUGZXJQ-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-[8-(2,6-ditert-butyl-4-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-ditert-butyl-2-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787558
2-[6-(4,6-diphenylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
CID 176787893
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1-methylquinolin-1-ium
CID 147549881
3-[8-(2,6-diphenylpyrimidin-4-yl)-3-methyldibenzofuran-4-yl]-2-methylisoquinolin-2-ium
CID 176787602
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-yl]-4,6-diphenylpyrimidine
CID 176787702
2,6,7-trimethyl-8-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140802292
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylquinolin-1-ium
CID 167358246
dimethyl-[1-methyl-2-(3-methyldibenzofuran-4-yl)quinolin-1-ium-4-yl]-phenylsilane
CID 164807935
2-(4,6-ditert-butyl-1,3,5-triazin-2-yl)-6-methyl-7-(1-methylquinolin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 176787818
1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)-4-(4-methylphenyl)pyridin-1-ium
CID 157188990
1-methyl-2-[4-(4-methylphenyl)-2,6-diphenylphenyl]quinolin-1-ium perchlorate
CID 10347827

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The IUPAC name of 2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium (CID 176787825) is 2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium.
What is the SMILES notation for 2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The canonical SMILES for 2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium is Cc1ccc2c(oc3ccc(-c4cc(C(C)(C)C)nc(C(C)(C)C)c4)cc32)c1-c1ccc2ccccc2[n+]1C.
What is the InChIKey of 2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The InChIKey is IZLUQZXIUGZXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N2O/c1-22-13-16-26-27-19-24(25-20-31(35(2,3)4)37-32(21-25)36(5,6)7)15-18-30(27)39-34(26)33(22)29-17-14-23-11-9-10-12-28(23)38(29)8/h9-21H,1-8H3/q+1.
What are the key properties of 2-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
2-[8-(2,6-ditert-butyl-4-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-[8-(2,6-ditert-butyl-4-pyridinyl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium is sourced from PubChem (CID 176787825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).