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

C34H27N2O+ — CID 163799250

IUPAC6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c(-c5ccccc5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C34H27N2O/c1-21-16-17-26-27-18-19-28(35-4)32(25-14-10-7-11-15-25)34(27)37-33(26)31(21)29-20-22(2)30(23(3)36(29)5)24-12-8-6-9-13-24/h6-20H,1-3,5H3/q+1
InChIKeyKXJXXIFRVZXWGF-UHFFFAOYSA-N
MW479.60 g/mol
LogP8.89
Rot. Bonds3

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

6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium (PubChem CID 163799250) has the molecular formula C34H27N2O+ and a molecular weight of 479.60 g/mol. Its IUPAC name is 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium.

Molecular Properties

Compound Name6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
PubChem CID163799250
Molecular FormulaC34H27N2O+
Molecular Weight479.60 g/mol
Exact Mass479.21
IUPAC Name6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c(-c5ccccc5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C34H27N2O/c1-21-16-17-26-27-18-19-28(35-4)32(25-14-10-7-11-15-25)34(27)37-33(26)31(21)29-20-22(2)30(23(3)36(29)5)24-12-8-6-9-13-24/h6-20H,1-3,5H3/q+1
InChIKeyKXJXXIFRVZXWGF-UHFFFAOYSA-N
XLogP8.89
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 58.89
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 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium with MolForge

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Related Compounds

6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
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-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 163830004
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
[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-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
CID 163645039
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
3-cyclopentyl-6-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium
CID 163615129
4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163514896
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
CID 162505903
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793

Frequently Asked Questions

What is the IUPAC name of 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium?
The IUPAC name of 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium (CID 163799250) is 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium.
What is the SMILES notation for 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium?
The canonical SMILES for 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium is [C-]#[N+]c1ccc2c(oc3c(-c4cc(C)c(-c5ccccc5)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.
What is the InChIKey of 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium?
The InChIKey is KXJXXIFRVZXWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N2O/c1-21-16-17-26-27-18-19-28(35-4)32(25-14-10-7-11-15-25)34(27)37-33(26)31(21)29-20-22(2)30(23(3)36(29)5)24-12-8-6-9-13-24/h6-20H,1-3,5H3/q+1.
What are the key properties of 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium?
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium has a molecular weight of 479.60 g/mol, XLogP of 8.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium is sourced from PubChem (CID 163799250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).