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

C32H31N2O+ — CID 163684194

IUPAC6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(CC(C)C)c(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C32H31N2O/c1-19(2)17-24-18-28(34(7)22(5)21(24)4)29-20(3)13-14-25-26-15-16-27(33-6)30(32(26)35-31(25)29)23-11-9-8-10-12-23/h8-16,18-19H,17H2,1-5,7H3/q+1
InChIKeyGLSPMCCAYGCAOL-UHFFFAOYSA-N
MW459.61 g/mol
LogP8.42
Rot. Bonds4

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

6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium (PubChem CID 163684194) has the molecular formula C32H31N2O+ and a molecular weight of 459.61 g/mol. Its IUPAC name is 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium.

Molecular Properties

Compound Name6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
PubChem CID163684194
Molecular FormulaC32H31N2O+
Molecular Weight459.61 g/mol
Exact Mass459.24
IUPAC Name6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cc(CC(C)C)c(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1
InChIInChI=1S/C32H31N2O/c1-19(2)17-24-18-28(34(7)22(5)21(24)4)29-20(3)13-14-25-26-15-16-27(33-6)30(32(26)35-31(25)29)23-11-9-8-10-12-23/h8-16,18-19H,17H2,1-5,7H3/q+1
InChIKeyGLSPMCCAYGCAOL-UHFFFAOYSA-N
XLogP8.42
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 58.42
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)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium with MolForge

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Related Compounds

6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
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
3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163626429
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
2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163935112
[6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 163830004
2-[8-isocyano-3,6-dimethyl-7-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154616191
2-[7-isocyano-3,6-dimethyl-1-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-[7-isocyano-3,6-dimethyl-9-(2-methylpropyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-8-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3,6-dimethyl-9-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 160642410
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(2-methylpropyl)pyridin-1-ium;6-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-(2-methylpropyl)pyridin-1-ium;2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-propan-2-ylpyridin-1-ium;6-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,2-dimethyl-3-propan-2-ylpyridin-1-ium;2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,4,6-trimethylpyridin-1-ium
CID 163928610
[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
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
CID 162505903

Frequently Asked Questions

What is the IUPAC name of 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium?
The IUPAC name of 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium (CID 163684194) is 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium.
What is the SMILES notation for 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium?
The canonical SMILES for 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium is [C-]#[N+]c1ccc2c(oc3c(-c4cc(CC(C)C)c(C)c(C)[n+]4C)c(C)ccc32)c1-c1ccccc1.
What is the InChIKey of 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium?
The InChIKey is GLSPMCCAYGCAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N2O/c1-19(2)17-24-18-28(34(7)22(5)21(24)4)29-20(3)13-14-25-26-15-16-27(33-6)30(32(26)35-31(25)29)23-11-9-8-10-12-23/h8-16,18-19H,17H2,1-5,7H3/q+1.
What are the key properties of 6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium?
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium has a molecular weight of 459.61 g/mol, XLogP of 8.42, 4 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)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium is sourced from PubChem (CID 163684194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).