3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

C30H29N2O+ — CID 167358220

IUPAC3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3cc(C4C5CC6CC(C5)CC4C6)c(C#N)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H29N2O/c1-17-6-7-23-25-14-22(16-31)24(29-20-10-18-9-19(12-20)13-21(29)11-18)15-27(25)33-30(23)28(17)26-5-3-4-8-32(26)2/h3-8,14-15,18-21,29H,9-13H2,1-2H3/q+1
InChIKeyMNYNKKFXFKMPAG-UHFFFAOYSA-N
MW433.58 g/mol
LogP6.80
Rot. Bonds2

About 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile

3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (PubChem CID 167358220) has the molecular formula C30H29N2O+ and a molecular weight of 433.58 g/mol. Its IUPAC name is 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.

Molecular Properties

Compound Name3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
PubChem CID167358220
Molecular FormulaC30H29N2O+
Molecular Weight433.58 g/mol
Exact Mass433.23
IUPAC Name3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
SMILESCc1ccc2c(oc3cc(C4C5CC6CC(C5)CC4C6)c(C#N)cc32)c1-c1cccc[n+]1C
InChIInChI=1S/C30H29N2O/c1-17-6-7-23-25-14-22(16-31)24(29-20-10-18-9-19(12-20)13-21(29)11-18)15-27(25)33-30(23)28(17)26-5-3-4-8-32(26)2/h3-8,14-15,18-21,29H,9-13H2,1-2H3/q+1
InChIKeyMNYNKKFXFKMPAG-UHFFFAOYSA-N
XLogP6.80
TPSA40.81 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-6-(1-methylpyridin-1-ium-2-yl)-3-(4-trimethylsilylphenyl)dibenzofuran-2-carbonitrile
CID 174133821
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-2-phenanthren-9-yldibenzofuran-3-carbonitrile
CID 169077090
4-dibenzofuran-2-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849837
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-4-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)dibenzofuran-3-carbonitrile
CID 166051558
4-dibenzofuran-3-yl-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 164849709
4-(3-cyano-4-cyclohexylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 166043487
3,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 158413587
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251019
3,4,7-trimethyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 154615534
trimethyl-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-yl]silane
CID 167358131
3-cyclohexyl-8-methyl-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile
CID 154615185

Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The IUPAC name of 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile (CID 167358220) is 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile.
What is the SMILES notation for 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The canonical SMILES for 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is Cc1ccc2c(oc3cc(C4C5CC6CC(C5)CC4C6)c(C#N)cc32)c1-c1cccc[n+]1C.
What is the InChIKey of 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
The InChIKey is MNYNKKFXFKMPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N2O/c1-17-6-7-23-25-14-22(16-31)24(29-20-10-18-9-19(12-20)13-21(29)11-18)15-27(25)33-30(23)28(17)26-5-3-4-8-32(26)2/h3-8,14-15,18-21,29H,9-13H2,1-2H3/q+1.
What are the key properties of 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile?
3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile has a molecular weight of 433.58 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-2-carbonitrile is sourced from PubChem (CID 167358220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).