2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium

C30H27N2O+ — CID 162505903

IUPAC2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cccc(C)[n+]4C)c(C)ccc32)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C30H27N2O/c1-18(2)21-11-13-22(14-12-21)28-25(31-5)17-16-24-23-15-10-19(3)27(29(23)33-30(24)28)26-9-7-8-20(4)32(26)6/h7-18H,1-4,6H3/q+1
InChIKeyROVPKWMRJKWEKZ-UHFFFAOYSA-N
MW431.56 g/mol
LogP8.04
Rot. Bonds3

About 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium

2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium (PubChem CID 162505903) has the molecular formula C30H27N2O+ and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
PubChem CID162505903
Molecular FormulaC30H27N2O+
Molecular Weight431.56 g/mol
Exact Mass431.21
IUPAC Name2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3c(-c4cccc(C)[n+]4C)c(C)ccc32)c1-c1ccc(C(C)C)cc1
InChIInChI=1S/C30H27N2O/c1-18(2)21-11-13-22(14-12-21)28-25(31-5)17-16-24-23-15-10-19(3)27(29(23)33-30(24)28)26-9-7-8-20(4)32(26)6/h7-18H,1-4,6H3/q+1
InChIKeyROVPKWMRJKWEKZ-UHFFFAOYSA-N
XLogP8.04
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.56
LogP ≤ 58.04
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 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

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)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
3,5-dideuterio-2-[7-isocyano-3-methyl-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]-1,6-dimethyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 163503759
[6-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1,2,4-trimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 163830004
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
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
3,4-dideuterio-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,6-dimethyl-5-(trideuteriomethyl)pyridin-1-ium
CID 163626429
4-(2-deuteriopropan-2-yl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2-dimethyl-3-(trideuteriomethyl)pyridin-1-ium;2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,4,6-trimethylpyridin-1-ium
CID 163514896
4-deuterio-5-(1,1-dideuterio-2-methylpropyl)-2-[7-isocyano-3-methyl-6-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 162505780
[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
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

Frequently Asked Questions

What is the IUPAC name of 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium?
The IUPAC name of 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium (CID 162505903) is 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium.
What is the SMILES notation for 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium?
The canonical SMILES for 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium is [C-]#[N+]c1ccc2c(oc3c(-c4cccc(C)[n+]4C)c(C)ccc32)c1-c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium?
The InChIKey is ROVPKWMRJKWEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N2O/c1-18(2)21-11-13-22(14-12-21)28-25(31-5)17-16-24-23-15-10-19(3)27(29(23)33-30(24)28)26-9-7-8-20(4)32(26)6/h7-18H,1-4,6H3/q+1.
What are the key properties of 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium?
2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium has a molecular weight of 431.56 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-isocyano-3-methyl-6-(4-propan-2-ylphenyl)dibenzofuran-4-yl]-1,6-dimethylpyridin-1-ium is sourced from PubChem (CID 162505903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).