2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C35H37FNO+ — CID 166050976

IUPAC2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)cc2c1C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C35H37FNO/c1-20-13-14-23-24-15-16-26(36)29(32(24)38-31(23)28(20)27-12-10-11-17-37(27)9)22-18-21(2)30-25(19-22)33(3,4)35(7,8)34(30,5)6/h10-19H,1-9H3/q+1/i2D3
InChIKeyMJDZNIFPIZOWBI-BMSJAHLVSA-N
MW509.70 g/mol
LogP9.10
Rot. Bonds3

About 2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166050976) has the molecular formula C35H37FNO+ and a molecular weight of 509.70 g/mol. Its IUPAC name is 2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166050976
Molecular FormulaC35H37FNO+
Molecular Weight509.70 g/mol
Exact Mass509.30
IUPAC Name2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc(-c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)cc2c1C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C35H37FNO/c1-20-13-14-23-24-15-16-26(36)29(32(24)38-31(23)28(20)27-12-10-11-17-37(27)9)22-18-21(2)30-25(19-22)33(3,4)35(7,8)34(30,5)6/h10-19H,1-9H3/q+1/i2D3
InChIKeyMJDZNIFPIZOWBI-BMSJAHLVSA-N
XLogP9.10
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051562
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-3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethylinden-5-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051886
2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051552
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582
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
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-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988

Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 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) is 2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-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-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C([2H])([2H])c1cc(-c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)cc2c1C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of 2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is MJDZNIFPIZOWBI-BMSJAHLVSA-N. The full InChI is InChI=1S/C35H37FNO/c1-20-13-14-23-24-15-16-26(36)29(32(24)38-31(23)28(20)27-12-10-11-17-37(27)9)22-18-21(2)30-25(19-22)33(3,4)35(7,8)34(30,5)6/h10-19H,1-9H3/q+1/i2D3.
What are the key properties of 2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[7-fluoro-6-[1,1,2,2,3,3-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 509.70 g/mol, XLogP of 9.10, 3 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-hexamethyl-7-(trideuteriomethyl)inden-5-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166050976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).