4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

C26H18FN2O+ — CID 164778735

IUPAC4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc2c(cc1-c1ccccc1)oc1c(-c3cc(F)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C26H18FN2O/c1-16-9-10-19-21-14-22(28-2)20(17-7-5-4-6-8-17)15-24(21)30-26(19)25(16)23-13-18(27)11-12-29(23)3/h4-15H,1,3H3/q+1
InChIKeySFUZMLHDJJAQTG-UHFFFAOYSA-N
MW393.44 g/mol
LogP6.74
Rot. Bonds2

About 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium

4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 164778735) has the molecular formula C26H18FN2O+ and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID164778735
Molecular FormulaC26H18FN2O+
Molecular Weight393.44 g/mol
Exact Mass393.14
IUPAC Name4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[C-]#[N+]c1cc2c(cc1-c1ccccc1)oc1c(-c3cc(F)cc[n+]3C)c(C)ccc12
InChIInChI=1S/C26H18FN2O/c1-16-9-10-19-21-14-22(28-2)20(17-7-5-4-6-8-17)15-24(21)30-26(19)25(16)23-13-18(27)11-12-29(23)3/h4-15H,1,3H3/q+1
InChIKeySFUZMLHDJJAQTG-UHFFFAOYSA-N
XLogP6.74
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-(8-isocyano-2-methyl-7-phenyldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 161011662
6-(4-fluoro-1-methylpyridin-1-ium-2-yl)-7-methyl-4-phenyldibenzofuran-1-carbonitrile
CID 164778729
1-methyl-2-(3-methyldibenzofuran-4-yl)-4-phenylpyridin-1-ium
CID 123854314
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
4-[4-fluoro-2,6-di(propan-2-yl)phenyl]-1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)pyridin-1-ium
CID 171723976
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849679
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
CID 162505826
[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
4-fluoro-6-[9-isocyano-3-methyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyrimidin-1-ium
CID 169282563
2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
CID 163645039
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 164778735) is 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is [C-]#[N+]c1cc2c(cc1-c1ccccc1)oc1c(-c3cc(F)cc[n+]3C)c(C)ccc12.
What is the InChIKey of 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is SFUZMLHDJJAQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN2O/c1-16-9-10-19-21-14-22(28-2)20(17-7-5-4-6-8-17)15-24(21)30-26(19)25(16)23-13-18(27)11-12-29(23)3/h4-15H,1,3H3/q+1.
What are the key properties of 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium?
4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 393.44 g/mol, XLogP of 6.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 164778735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).