2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C34H35FNO+ — CID 166051562

IUPAC2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc5c4C(C)(C)C(C)(C)C5(C)C)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H35FNO/c1-20-15-16-21-22-17-18-25(35)28(31(22)37-30(21)27(20)26-14-9-10-19-36(26)8)23-12-11-13-24-29(23)33(4,5)34(6,7)32(24,2)3/h9-19H,1-8H3/q+1
InChIKeyRLFLKLSOIBMJHP-UHFFFAOYSA-N
MW492.66 g/mol
LogP8.79
Rot. Bonds2

About 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051562) has the molecular formula C34H35FNO+ and a molecular weight of 492.66 g/mol. Its IUPAC name is 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166051562
Molecular FormulaC34H35FNO+
Molecular Weight492.66 g/mol
Exact Mass492.27
IUPAC Name2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc5c4C(C)(C)C(C)(C)C5(C)C)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C34H35FNO/c1-20-15-16-21-22-17-18-25(35)28(31(22)37-30(21)27(20)26-14-9-10-19-36(26)8)23-12-11-13-24-29(23)33(4,5)34(6,7)32(24,2)3/h9-19H,1-8H3/q+1
InChIKeyRLFLKLSOIBMJHP-UHFFFAOYSA-N
XLogP8.79
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 58.79
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

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-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050976
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[6-[4-(1-deuteriocyclopentyl)-5,5,6,6,7,7,8,8-octamethylnaphthalen-1-yl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051869
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582
2-[6-(2,3-dihydro-1-benzofuran-4-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051684
2-[7-fluoro-3-methyl-6-(5,5,10,10-tetramethylbenzo[b][1]benzogermin-3-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051276
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
4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-2-methyl-1,3-dihydroisoindole
CID 166051451
2-[6-(3,4-dihydro-2H-chromen-8-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051318
2-[7-fluoro-3-methyl-6-(1,1,3,3-tetradeuterio-2-benzoselenophen-4-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050981
2-[7-fluoro-3-methyl-6-(5,5,10,10-tetramethylbenzo[b][1]benzosilin-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051944

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051562) is 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cccc5c4C(C)(C)C(C)(C)C5(C)C)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is RLFLKLSOIBMJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FNO/c1-20-15-16-21-22-17-18-25(35)28(31(22)37-30(21)27(20)26-14-9-10-19-36(26)8)23-12-11-13-24-29(23)33(4,5)34(6,7)32(24,2)3/h9-19H,1-8H3/q+1.
What are the key properties of 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 492.66 g/mol, XLogP of 8.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).