2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C39H44F2NO+ — CID 166051214

IUPAC2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C(C)(C)C)c5c4C(C)(C)C(F)(F)C(C)(C)C5(C)C)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C39H44F2NO/c1-23-18-19-27-26-16-14-15-25(33(26)43-34(27)30(23)29-17-12-13-22-42(29)11)24-20-21-28(35(2,3)4)32-31(24)37(7,8)39(40,41)38(9,10)36(32,5)6/h12-22H,1-11H3/q+1
InChIKeyGHQVGGVISQOGGL-UHFFFAOYSA-N
MW580.78 g/mol
LogP10.58
Rot. Bonds2

About 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051214) has the molecular formula C39H44F2NO+ and a molecular weight of 580.78 g/mol. Its IUPAC name is 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051214
Molecular FormulaC39H44F2NO+
Molecular Weight580.78 g/mol
Exact Mass580.34
IUPAC Name2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc(C(C)(C)C)c5c4C(C)(C)C(F)(F)C(C)(C)C5(C)C)cccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C39H44F2NO/c1-23-18-19-27-26-16-14-15-25(33(26)43-34(27)30(23)29-17-12-13-22-42(29)11)24-20-21-28(35(2,3)4)32-31(24)37(7,8)39(40,41)38(9,10)36(32,5)6/h12-22H,1-11H3/q+1
InChIKeyGHQVGGVISQOGGL-UHFFFAOYSA-N
XLogP10.58
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-[6-(4-tert-butyl-5,5,6,6,7,7,8,8-octamethylnaphthalen-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051218
2-[7-fluoro-6-(1,1,2,2,3,3,7-heptamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051267
2-[6-[4-(1-deuteriocyclohexyl)-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051358
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051562
2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357386
2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051531
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051839
2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050979
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051214) is 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc(C(C)(C)C)c5c4C(C)(C)C(F)(F)C(C)(C)C5(C)C)cccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is GHQVGGVISQOGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F2NO/c1-23-18-19-27-26-16-14-15-25(33(26)43-34(27)30(23)29-17-12-13-22-42(29)11)24-20-21-28(35(2,3)4)32-31(24)37(7,8)39(40,41)38(9,10)36(32,5)6/h12-22H,1-11H3/q+1.
What are the key properties of 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 580.78 g/mol, XLogP of 10.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-tert-butyl-7,7-difluoro-5,5,6,6,8,8-hexamethylnaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).