2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium

C28H23N2O+ — CID 163645039

IUPAC2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4c(C)c(C)cc[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C28H23N2O/c1-17-15-16-30(5)26(19(17)3)24-18(2)11-12-21-22-13-14-23(29-4)25(28(22)31-27(21)24)20-9-7-6-8-10-20/h6-16H,1-3,5H3/q+1
InChIKeyWPDWNBLVLLQOKG-UHFFFAOYSA-N
MW403.51 g/mol
LogP7.22
Rot. Bonds2

About 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium

2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium (PubChem CID 163645039) has the molecular formula C28H23N2O+ and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
PubChem CID163645039
Molecular FormulaC28H23N2O+
Molecular Weight403.51 g/mol
Exact Mass403.18
IUPAC Name2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4c(C)c(C)cc[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C28H23N2O/c1-17-15-16-30(5)26(19(17)3)24-18(2)11-12-21-22-13-14-23(29-4)25(28(22)31-27(21)24)20-9-7-6-8-10-20/h6-16H,1-3,5H3/q+1
InChIKeyWPDWNBLVLLQOKG-UHFFFAOYSA-N
XLogP7.22
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 57.22
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 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

7-methyl-4-phenyl-6-(1,3,4-trimethylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 162505753
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163626429
[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505922
4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778735
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
3-deuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 163956702
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
CID 162505826
3-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163804878

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium (CID 163645039) is 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium is [C-]#[N+]c1ccc2c(oc3c(-c4c(C)c(C)cc[n+]4C)c(C)ccc32)c1-c1ccccc1.
What is the InChIKey of 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium?
The InChIKey is WPDWNBLVLLQOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N2O/c1-17-15-16-30(5)26(19(17)3)24-18(2)11-12-21-22-13-14-23(29-4)25(28(22)31-27(21)24)20-9-7-6-8-10-20/h6-16H,1-3,5H3/q+1.
What are the key properties of 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium?
2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium has a molecular weight of 403.51 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium is sourced from PubChem (CID 163645039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).