2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium

C33H22FN2O2+ — CID 169282914

IUPAC2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)oc2ccccc23)c2oc3c(-c4cc(F)c(C)c[n+]4C)c(C)ccc3c12
InChIInChI=1S/C33H22FN2O2/c1-18-9-11-24-31-26(35-3)14-13-21(20-10-12-23-22-7-5-6-8-28(22)37-29(23)15-20)32(31)38-33(24)30(18)27-16-25(34)19(2)17-36(27)4/h5-17H,1-2,4H3/q+1
InChIKeyJKCZDICMGXTEOB-UHFFFAOYSA-N
MW497.55 g/mol
LogP8.95
Rot. Bonds2

About 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium

2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium (PubChem CID 169282914) has the molecular formula C33H22FN2O2+ and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium
PubChem CID169282914
Molecular FormulaC33H22FN2O2+
Molecular Weight497.55 g/mol
Exact Mass497.17
IUPAC Name2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)oc2ccccc23)c2oc3c(-c4cc(F)c(C)c[n+]4C)c(C)ccc3c12
InChIInChI=1S/C33H22FN2O2/c1-18-9-11-24-31-26(35-3)14-13-21(20-10-12-23-22-7-5-6-8-28(22)37-29(23)15-20)32(31)38-33(24)30(18)27-16-25(34)19(2)17-36(27)4/h5-17H,1-2,4H3/q+1
InChIKeyJKCZDICMGXTEOB-UHFFFAOYSA-N
XLogP8.95
TPSA34.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium (CID 169282914) is 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium is [C-]#[N+]c1ccc(-c2ccc3c(c2)oc2ccccc23)c2oc3c(-c4cc(F)c(C)c[n+]4C)c(C)ccc3c12.
What is the InChIKey of 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium?
The InChIKey is JKCZDICMGXTEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22FN2O2/c1-18-9-11-24-31-26(35-3)14-13-21(20-10-12-23-22-7-5-6-8-28(22)37-29(23)15-20)32(31)38-33(24)30(18)27-16-25(34)19(2)17-36(27)4/h5-17H,1-2,4H3/q+1.
What are the key properties of 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium?
2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium has a molecular weight of 497.55 g/mol, XLogP of 8.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-dibenzofuran-3-yl-9-isocyano-3-methyldibenzofuran-4-yl)-4-fluoro-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 169282914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).