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

C25H28FNOP+ — CID 166038252

IUPAC[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane
SMILESCCCCCP(C)c1c(F)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C25H28FNOP/c1-5-6-9-16-29(4)25-20(26)14-13-19-18-12-11-17(2)22(23(18)28-24(19)25)21-10-7-8-15-27(21)3/h7-8,10-15H,5-6,9,16H2,1-4H3/q+1
InChIKeyIBFCHRZUYWGQRX-UHFFFAOYSA-N
MW408.48 g/mol
LogP6.45
Rot. Bonds6

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

[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane (PubChem CID 166038252) has the molecular formula C25H28FNOP+ and a molecular weight of 408.48 g/mol. Its IUPAC name is [3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane.

Molecular Properties

Compound Name[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane
PubChem CID166038252
Molecular FormulaC25H28FNOP+
Molecular Weight408.48 g/mol
Exact Mass408.19
IUPAC Name[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane
SMILESCCCCCP(C)c1c(F)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12
InChIInChI=1S/C25H28FNOP/c1-5-6-9-16-29(4)25-20(26)14-13-19-18-12-11-17(2)22(23(18)28-24(19)25)21-10-7-8-15-27(21)3/h7-8,10-15H,5-6,9,16H2,1-4H3/q+1
InChIKeyIBFCHRZUYWGQRX-UHFFFAOYSA-N
XLogP6.45
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(7-fluoro-3-methyl-6-pentylsulfanyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 166038212
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
[4-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]phenyl]-methyl-phenylborane
CID 166038418
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-methyl-6-(4-pyridin-4-ylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849988
2-[7-fluoro-3-methyl-6-[2-methyl-4-(2-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167365582
4,5-difluoro-9-[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
CID 168794128
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
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-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-[6-[3-(4,4-dimethylcyclohexyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037790
2-[7-fluoro-6-(1,1,2,2,3,3-hexamethylinden-4-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051562

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane?
The IUPAC name of [3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane (CID 166038252) is [3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane.
What is the SMILES notation for [3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane?
The canonical SMILES for [3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane is CCCCCP(C)c1c(F)ccc2c1oc1c(-c3cccc[n+]3C)c(C)ccc12.
What is the InChIKey of [3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane?
The InChIKey is IBFCHRZUYWGQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNOP/c1-5-6-9-16-29(4)25-20(26)14-13-19-18-12-11-17(2)22(23(18)28-24(19)25)21-10-7-8-15-27(21)3/h7-8,10-15H,5-6,9,16H2,1-4H3/q+1.
What are the key properties of [3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane?
[3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane has a molecular weight of 408.48 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-methyl-pentylphosphane is sourced from PubChem (CID 166038252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).