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

C35H36N3O+ — CID 176787829

IUPAC2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3c(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)cccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C35H36N3O/c1-21-16-18-24-23-13-11-14-25(33-36-28(34(2,3)4)20-29(37-33)35(5,6)7)31(23)39-32(24)30(21)27-19-17-22-12-9-10-15-26(22)38(27)8/h9-20H,1-8H3/q+1
InChIKeyKPWKKARZYNHOCF-UHFFFAOYSA-N
MW514.69 g/mol
LogP8.59
Rot. Bonds2

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

2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium (PubChem CID 176787829) has the molecular formula C35H36N3O+ and a molecular weight of 514.69 g/mol. Its IUPAC name is 2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium.

Molecular Properties

Compound Name2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
PubChem CID176787829
Molecular FormulaC35H36N3O+
Molecular Weight514.69 g/mol
Exact Mass514.29
IUPAC Name2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium
SMILESCc1ccc2c(oc3c(-c4nc(C(C)(C)C)cc(C(C)(C)C)n4)cccc32)c1-c1ccc2ccccc2[n+]1C
InChIInChI=1S/C35H36N3O/c1-21-16-18-24-23-13-11-14-25(33-36-28(34(2,3)4)20-29(37-33)35(5,6)7)31(23)39-32(24)30(21)27-19-17-22-12-9-10-15-26(22)38(27)8/h9-20H,1-8H3/q+1
InChIKeyKPWKKARZYNHOCF-UHFFFAOYSA-N
XLogP8.59
TPSA42.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

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-[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
2-(4,6-ditert-butylpyrimidin-2-yl)-7-methyl-8-(2-methylisoquinolin-2-ium-3-yl)-[1]benzofuro[2,3-b]pyridine
CID 176787806
2-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 176787862
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The IUPAC name of 2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium (CID 176787829) is 2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium.
What is the SMILES notation for 2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The canonical SMILES for 2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium is Cc1ccc2c(oc3c(-c4nc(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-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
The InChIKey is KPWKKARZYNHOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N3O/c1-21-16-18-24-23-13-11-14-25(33-36-28(34(2,3)4)20-29(37-33)35(5,6)7)31(23)39-32(24)30(21)27-19-17-22-12-9-10-15-26(22)38(27)8/h9-20H,1-8H3/q+1.
What are the key properties of 2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium?
2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium has a molecular weight of 514.69 g/mol, XLogP of 8.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,6-ditert-butylpyrimidin-2-yl)-3-methyldibenzofuran-4-yl]-1-methylquinolin-1-ium is sourced from PubChem (CID 176787829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).