2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium

C27H21N2O+ — CID 162505826

IUPAC2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3cc(-c4ccc(C)c[n+]4C)c(C)cc32)c1-c1ccccc1
InChIInChI=1S/C27H21N2O/c1-17-10-13-24(29(4)16-17)21-15-25-22(14-18(21)2)20-11-12-23(28-3)26(27(20)30-25)19-8-6-5-7-9-19/h5-16H,1-2,4H3/q+1
InChIKeyWUYZCCMQGIFGQA-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.91
Rot. Bonds2

About 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium

2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium (PubChem CID 162505826) has the molecular formula C27H21N2O+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
PubChem CID162505826
Molecular FormulaC27H21N2O+
Molecular Weight389.48 g/mol
Exact Mass389.16
IUPAC Name2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium
SMILES[C-]#[N+]c1ccc2c(oc3cc(-c4ccc(C)c[n+]4C)c(C)cc32)c1-c1ccccc1
InChIInChI=1S/C27H21N2O/c1-17-10-13-24(29(4)16-17)21-15-25-22(14-18(21)2)20-11-12-23(28-3)26(27(20)30-25)19-8-6-5-7-9-19/h5-16H,1-2,4H3/q+1
InChIKeyWUYZCCMQGIFGQA-UHFFFAOYSA-N
XLogP6.91
TPSA21.38 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.91
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-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

[6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methyl-4-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-3-yl]-trimethylsilane
CID 171723658
5-(1-deuteriocyclohexyl)-2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 162505922
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,4-trimethyl-3-phenylpyridin-1-ium
CID 163799250
2-(7-isocyano-3-methyldibenzofuran-4-yl)-1-methyl-5-phenylpyridin-1-ium
CID 154615342
4-fluoro-2-(8-isocyano-3-methyl-7-phenyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164778735
2-(7-fluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium
CID 153464671
2-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,3,4-trimethylpyridin-1-ium
CID 163645039
2-[8-isocyano-3-methyl-9-(4-methylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 154615525
2-(7-isocyano-1,3-dimethyl-6-phenyldibenzofuran-4-yl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 162505793
6-(7-isocyano-3-methyl-6-phenyldibenzofuran-4-yl)-1,2,3-trimethyl-4-(2-methylpropyl)pyridin-1-ium
CID 163684194
6-(1,5-dimethylpyridin-1-ium-2-yl)-4-(2-isocyanophenyl)-7-methyldibenzofuran-3-carbonitrile
CID 166043386
2-(6-isocyano-2-methyldibenzofuran-1-yl)-1,5-dimethylpyridin-1-ium
CID 154615505

Frequently Asked Questions

What is the IUPAC name of 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium?
The IUPAC name of 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium (CID 162505826) is 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium?
The canonical SMILES for 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium is [C-]#[N+]c1ccc2c(oc3cc(-c4ccc(C)c[n+]4C)c(C)cc32)c1-c1ccccc1.
What is the InChIKey of 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium?
The InChIKey is WUYZCCMQGIFGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N2O/c1-17-10-13-24(29(4)16-17)21-15-25-22(14-18(21)2)20-11-12-23(28-3)26(27(20)30-25)19-8-6-5-7-9-19/h5-16H,1-2,4H3/q+1.
What are the key properties of 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium?
2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium has a molecular weight of 389.48 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-isocyano-2-methyl-6-phenyldibenzofuran-3-yl)-1,5-dimethylpyridin-1-ium is sourced from PubChem (CID 162505826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).