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

C30H29FNO+ — CID 166038288

IUPAC2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc(CC(C)(C)C)c4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H29FNO/c1-19-12-13-22-23-14-15-24(31)27(21-10-8-9-20(17-21)18-30(2,3)4)29(23)33-28(22)26(19)25-11-6-7-16-32(25)5/h6-17H,18H2,1-5H3/q+1
InChIKeyUCUXLNMBVPNSMV-UHFFFAOYSA-N
MW438.57 g/mol
LogP7.78
Rot. Bonds3

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

2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166038288) has the molecular formula C30H29FNO+ and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID166038288
Molecular FormulaC30H29FNO+
Molecular Weight438.57 g/mol
Exact Mass438.22
IUPAC Name2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILESCc1ccc2c(oc3c(-c4cccc(CC(C)(C)C)c4)c(F)ccc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H29FNO/c1-19-12-13-22-23-14-15-24(31)27(21-10-8-9-20(17-21)18-30(2,3)4)29(23)33-28(22)26(19)25-11-6-7-16-32(25)5/h6-17H,18H2,1-5H3/q+1
InChIKeyUCUXLNMBVPNSMV-UHFFFAOYSA-N
XLogP7.78
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[7-fluoro-3-methyl-6-[3-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038397
2-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[7-fluoro-3-methyl-6-[3-(4-propan-2-ylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849664
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
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-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037790
2-[6-(9,9-dimethylfluoren-3-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164849327
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
4-[4-(2,2-dimethylpropyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166037922
2-[6-(1-benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
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-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166038288) is 2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is Cc1ccc2c(oc3c(-c4cccc(CC(C)(C)C)c4)c(F)ccc32)c1-c1cccc[n+]1C.
What is the InChIKey of 2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is UCUXLNMBVPNSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FNO/c1-19-12-13-22-23-14-15-24(31)27(21-10-8-9-20(17-21)18-30(2,3)4)29(23)33-28(22)26(19)25-11-6-7-16-32(25)5/h6-17H,18H2,1-5H3/q+1.
What are the key properties of 2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 438.57 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166038288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).