2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

C30H27N2O2+ — CID 171407222

IUPAC2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cccc[n+]4C)c(OC)cc(C(C)(C)C)c23)c([2H])c1[2H]
InChIInChI=1S/C30H27N2O2/c1-30(2,3)21-18-24(33-6)27(23-14-10-11-17-32(23)5)29-26(21)20-15-16-22(31-4)25(28(20)34-29)19-12-8-7-9-13-19/h7-18H,1-3,5-6H3/q+1/i7D,8D,9D,12D,13D
InChIKeyGAKAEMLRNMAWQW-QGYDMBCHSA-N
MW452.59 g/mol
LogP7.60
Rot. Bonds3

About 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 171407222) has the molecular formula C30H27N2O2+ and a molecular weight of 452.59 g/mol. Its IUPAC name is 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
PubChem CID171407222
Molecular FormulaC30H27N2O2+
Molecular Weight452.59 g/mol
Exact Mass452.24
IUPAC Name2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
SMILES[2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cccc[n+]4C)c(OC)cc(C(C)(C)C)c23)c([2H])c1[2H]
InChIInChI=1S/C30H27N2O2/c1-30(2,3)21-18-24(33-6)27(23-14-10-11-17-32(23)5)29-26(21)20-15-16-22(31-4)25(28(20)34-29)19-12-8-7-9-13-19/h7-18H,1-3,5-6H3/q+1/i7D,8D,9D,12D,13D
InChIKeyGAKAEMLRNMAWQW-QGYDMBCHSA-N
XLogP7.60
TPSA30.61 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.59
LogP ≤ 57.60
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-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-(1-tert-butyl-7-isocyano-3-methoxy-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 171407246
2-(1-tert-butyl-6-deuterio-7-isocyano-3-methoxydibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 171407255
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
2-(8-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154616162
2-(6-isocyano-3-methyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615787
9-[9-tert-butyl-3-isocyano-7-methyl-6-(1-methylpyrazin-1-ium-2-yl)dibenzofuran-4-yl]carbazole
CID 171407178
2-(6-cyclohexyl-7-isocyano-1,3-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615167
2-[6-isocyano-3-methyl-1-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615420
2-(9-isocyano-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 169077148
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213
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-isocyano-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-naphthalen-2-yl-[1]benzofuro[2,3-b]pyridine
CID 164849446

Frequently Asked Questions

What is the IUPAC name of 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The IUPAC name of 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 171407222) is 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium.
What is the SMILES notation for 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The canonical SMILES for 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]c1c([2H])c([2H])c(-c2c([N+]#[C-])ccc3c2oc2c(-c4cccc[n+]4C)c(OC)cc(C(C)(C)C)c23)c([2H])c1[2H].
What is the InChIKey of 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
The InChIKey is GAKAEMLRNMAWQW-QGYDMBCHSA-N. The full InChI is InChI=1S/C30H27N2O2/c1-30(2,3)21-18-24(33-6)27(23-14-10-11-17-32(23)5)29-26(21)20-15-16-22(31-4)25(28(20)34-29)19-12-8-7-9-13-19/h7-18H,1-3,5-6H3/q+1/i7D,8D,9D,12D,13D.
What are the key properties of 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium?
2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 452.59 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-7-isocyano-3-methoxy-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 171407222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).