6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile

C28H20N3O+ — CID 166043386

IUPAC6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
SMILES[C-]#[N+]c1ccccc1-c1c(C#N)ccc2c1oc1c(-c3ccc(C)c[n+]3C)c(C)ccc12
InChIInChI=1S/C28H20N3O/c1-17-9-14-24(31(4)16-17)25-18(2)10-12-20-21-13-11-19(15-29)26(28(21)32-27(20)25)22-7-5-6-8-23(22)30-3/h5-14,16H,1-2,4H3/q+1
InChIKeyMVHBXXHWKVVQHK-UHFFFAOYSA-N
MW414.49 g/mol
LogP6.78
Rot. Bonds2

About 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile

6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile (PubChem CID 166043386) has the molecular formula C28H20N3O+ and a molecular weight of 414.49 g/mol. Its IUPAC name is 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
PubChem CID166043386
Molecular FormulaC28H20N3O+
Molecular Weight414.49 g/mol
Exact Mass414.16
IUPAC Name6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
SMILES[C-]#[N+]c1ccccc1-c1c(C#N)ccc2c1oc1c(-c3ccc(C)c[n+]3C)c(C)ccc12
InChIInChI=1S/C28H20N3O/c1-17-9-14-24(31(4)16-17)25-18(2)10-12-20-21-13-11-19(15-29)26(28(21)32-27(20)25)22-7-5-6-8-23(22)30-3/h5-14,16H,1-2,4H3/q+1
InChIKeyMVHBXXHWKVVQHK-UHFFFAOYSA-N
XLogP6.78
TPSA45.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.49
LogP ≤ 56.78
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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Related Compounds

4-[3-(2-isocyanophenyl)phenyl]-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043378
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-[4-(3-phenylphenyl)phenyl]dibenzofuran-3-carbonitrile
CID 164850012
4-[4-(2,2-dimethylpropyl)phenyl]-6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyldibenzofuran-3-carbonitrile
CID 166038204
5-fluoro-2-(6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778813
6-(1,5-dimethylpyridin-1-ium-2-yl)-7-methyl-4-(4-trimethylsilylphenyl)dibenzofuran-1-carbonitrile
CID 162505958
6-(1,5-dimethylpyridin-1-ium-2-yl)-7,9-dimethyl-4-(3-phenylphenyl)dibenzofuran-3-carbonitrile
CID 164849242
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
7-methyl-4-[3-(4-methylphenyl)phenyl]-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849317
4-(10-deuteriophenanthren-9-yl)-6-[5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-7-methyldibenzofuran-3-carbonitrile
CID 169077170
6-(5-fluoro-1-methyl-4-trimethylsilylpyridin-1-ium-2-yl)-7-methyl-4-naphthalen-1-yldibenzofuran-3-carbonitrile
CID 169283036
2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615505
7-methyl-1-(4-methylphenyl)-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252998

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile?
The IUPAC name of 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile (CID 166043386) is 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile?
The canonical SMILES for 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile is [C-]#[N+]c1ccccc1-c1c(C#N)ccc2c1oc1c(-c3ccc(C)c[n+]3C)c(C)ccc12.
What is the InChIKey of 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile?
The InChIKey is MVHBXXHWKVVQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N3O/c1-17-9-14-24(31(4)16-17)25-18(2)10-12-20-21-13-11-19(15-29)26(28(21)32-27(20)25)22-7-5-6-8-23(22)30-3/h5-14,16H,1-2,4H3/q+1.
What are the key properties of 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile?
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 166043386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).