4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium

C38H34F2NO+ — CID 169282919

IUPAC4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(F)ccc32)c1-c1cc(C(C)(C)C)c(F)c[n+]1C
InChIInChI=1S/C38H34F2NO/c1-21-12-14-25-26-16-17-30(39)34(22-13-15-24-23-10-8-9-11-27(23)38(5,6)28(24)18-22)36(26)42-35(25)33(21)32-19-29(37(2,3)4)31(40)20-41(32)7/h8-20H,1-7H3/q+1
InChIKeyFKFJXRPBZGMYNV-UHFFFAOYSA-N
MW558.69 g/mol
LogP9.93
Rot. Bonds2

About 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium

4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium (PubChem CID 169282919) has the molecular formula C38H34F2NO+ and a molecular weight of 558.69 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium
PubChem CID169282919
Molecular FormulaC38H34F2NO+
Molecular Weight558.69 g/mol
Exact Mass558.26
IUPAC Name4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(F)ccc32)c1-c1cc(C(C)(C)C)c(F)c[n+]1C
InChIInChI=1S/C38H34F2NO/c1-21-12-14-25-26-16-17-30(39)34(22-13-15-24-23-10-8-9-11-27(23)38(5,6)28(24)18-22)36(26)42-35(25)33(21)32-19-29(37(2,3)4)31(40)20-41(32)7/h8-20H,1-7H3/q+1
InChIKeyFKFJXRPBZGMYNV-UHFFFAOYSA-N
XLogP9.93
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849172
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327
4-(9,9-dimethylfluoren-2-yl)-6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 169282878
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 169282812
4-(9,9-dimethylfluoren-2-yl)-6-[4-fluoro-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyldibenzofuran-2-carbonitrile
CID 169282687
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849563
5-tert-butyl-4-fluoro-2-(7-fluoro-3-methyl-6-naphthalen-1-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169282637
4-(9,9-dimethylfluoren-2-yl)-6-[5-fluoro-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-1-carbonitrile
CID 169283139
2-[6-(9,9-dimethylxanthen-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051552
4-(9,9-dimethylfluoren-2-yl)-7-methyl-6-(3,5,6-trideuterio-4-fluoro-1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 169282688
4-(2,2-dimethylpropyl)-1-methyl-2-(3,11,11-trimethylfluoreno[3,2-b][1]benzofuran-4-yl)pyridin-1-ium
CID 167357812
6-(4-tert-butyl-5-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-(3-phenylphenyl)dibenzofuran-2-carbonitrile
CID 169282734

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium?
The IUPAC name of 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium (CID 169282919) is 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium.
What is the SMILES notation for 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium?
The canonical SMILES for 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c(F)ccc32)c1-c1cc(C(C)(C)C)c(F)c[n+]1C.
What is the InChIKey of 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium?
The InChIKey is FKFJXRPBZGMYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2NO/c1-21-12-14-25-26-16-17-30(39)34(22-13-15-24-23-10-8-9-11-27(23)38(5,6)28(24)18-22)36(26)42-35(25)33(21)32-19-29(37(2,3)4)31(40)20-41(32)7/h8-20H,1-7H3/q+1.
What are the key properties of 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium?
4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium has a molecular weight of 558.69 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[6-(9,9-dimethylfluoren-2-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-5-fluoro-1-methylpyridin-1-ium is sourced from PubChem (CID 169282919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).