2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium

C24H23N2O2+ — CID 171407255

IUPAC2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[2H]c1c([N+]#[C-])ccc2c1oc1c(-c3cccc[n+]3C)c(OC)cc(C(C)(C)C)c12
InChIInChI=1S/C24H23N2O2/c1-24(2,3)17-14-20(27-6)22(18-9-7-8-12-26(18)5)23-21(17)16-11-10-15(25-4)13-19(16)28-23/h7-14H,1-3,5-6H3/q+1/i13D
InChIKeyYHYRMWZXUIERQK-YSOHJTORSA-N
MW372.47 g/mol
LogP5.93
Rot. Bonds2

About 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium

2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium (PubChem CID 171407255) has the molecular formula C24H23N2O2+ and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium
PubChem CID171407255
Molecular FormulaC24H23N2O2+
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium
SMILES[2H]c1c([N+]#[C-])ccc2c1oc1c(-c3cccc[n+]3C)c(OC)cc(C(C)(C)C)c12
InChIInChI=1S/C24H23N2O2/c1-24(2,3)17-14-20(27-6)22(18-9-7-8-12-26(18)5)23-21(17)16-11-10-15(25-4)13-19(16)28-23/h7-14H,1-3,5-6H3/q+1/i13D
InChIKeyYHYRMWZXUIERQK-YSOHJTORSA-N
XLogP5.93
TPSA30.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.47
LogP ≤ 55.93
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'}

Analyze 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 171407222
2-(1-tert-butyl-7-isocyano-3-methoxy-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 171407246
2-(8-isocyano-1,3,6-trimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615663
2-(1-fluoro-7-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615387
5-deuterio-2-[7-isocyano-3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 163965384
2-(4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615520
2-[6-deuterio-3-methyl-7-(4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357869
2-(7-isocyano-3-methyldibenzothiophen-4-yl)-1-methylpyridin-1-ium
CID 154616196
2-[8-isocyano-3-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 159054941
2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615995
2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615167
2-(7-isocyano-2-methyl-6-propan-2-yldibenzofuran-1-yl)-1-methylpyridin-1-ium
CID 154616078

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium (CID 171407255) is 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium is [2H]c1c([N+]#[C-])ccc2c1oc1c(-c3cccc[n+]3C)c(OC)cc(C(C)(C)C)c12.
What is the InChIKey of 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium?
The InChIKey is YHYRMWZXUIERQK-YSOHJTORSA-N. The full InChI is InChI=1S/C24H23N2O2/c1-24(2,3)17-14-20(27-6)22(18-9-7-8-12-26(18)5)23-21(17)16-11-10-15(25-4)13-19(16)28-23/h7-14H,1-3,5-6H3/q+1/i13D.
What are the key properties of 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium?
2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium has a molecular weight of 372.47 g/mol, XLogP of 5.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 171407255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).