[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane

C32H26BFNO+ — CID 166038418

IUPAC[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
SMILESCB(c1ccccc1)c1ccc(-c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)cc1
InChIInChI=1S/C32H26BFNO/c1-21-12-17-25-26-18-19-27(34)30(32(26)36-31(25)29(21)28-11-7-8-20-35(28)3)22-13-15-24(16-14-22)33(2)23-9-5-4-6-10-23/h4-20H,1-3H3/q+1
InChIKeyHIPHABFCYGKYBV-UHFFFAOYSA-N
MW470.38 g/mol
LogP6.43
Rot. Bonds4

About [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane

[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane (PubChem CID 166038418) has the molecular formula C32H26BFNO+ and a molecular weight of 470.38 g/mol. Its IUPAC name is [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane.

Molecular Properties

Compound Name[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
PubChem CID166038418
Molecular FormulaC32H26BFNO+
Molecular Weight470.38 g/mol
Exact Mass470.21
IUPAC Name[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
SMILESCB(c1ccccc1)c1ccc(-c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)cc1
InChIInChI=1S/C32H26BFNO/c1-21-12-17-25-26-18-19-27(34)30(32(26)36-31(25)29(21)28-11-7-8-20-35(28)3)22-13-15-24(16-14-22)33(2)23-9-5-4-6-10-23/h4-20H,1-3H3/q+1
InChIKeyHIPHABFCYGKYBV-UHFFFAOYSA-N
XLogP6.43
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane 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

2-[7-fluoro-3-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[7-fluoro-3-methyl-6-(3-phenoxyphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037673
2-[6-[4-(1-deuteriocyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037825
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[7-fluoro-3-methyl-6-[4-(4-methylcyclohexyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037982
2-[6-(4-cyclohexylphenyl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038050
2-[6-(1-benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
2-[6-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849822
(4-cyclohexylphenyl)-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methylborane
CID 166037672
2-[7-fluoro-3-methyl-6-[3-(2-phenylpropan-2-yl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038397

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane?
The IUPAC name of [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane (CID 166038418) is [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane.
What is the SMILES notation for [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane?
The canonical SMILES for [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane is CB(c1ccccc1)c1ccc(-c2c(F)ccc3c2oc2c(-c4cccc[n+]4C)c(C)ccc23)cc1.
What is the InChIKey of [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane?
The InChIKey is HIPHABFCYGKYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26BFNO/c1-21-12-17-25-26-18-19-27(34)30(32(26)36-31(25)29(21)28-11-7-8-20-35(28)3)22-13-15-24(16-14-22)33(2)23-9-5-4-6-10-23/h4-20H,1-3H3/q+1.
What are the key properties of [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane?
[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane has a molecular weight of 470.38 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane is sourced from PubChem (CID 166038418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).