(2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole

C23H19N3O — CID 153430535

IUPAC(2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
SMILES[C-]#[N+]c1cccc2c1N(c1c(C)ccc3c1oc1ccccc13)[C@@H](C)N2C
InChIInChI=1S/C23H19N3O/c1-14-12-13-17-16-8-5-6-11-20(16)27-23(17)21(14)26-15(2)25(4)19-10-7-9-18(24-3)22(19)26/h5-13,15H,1-2,4H3/t15-/m0/s1
InChIKeyXWMQUPKTAVQHNL-HNNXBMFYSA-N
MW353.43 g/mol
LogP6.38
Rot. Bonds1

About (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole

(2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole (PubChem CID 153430535) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole.

Molecular Properties

Compound Name(2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
PubChem CID153430535
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name(2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
SMILES[C-]#[N+]c1cccc2c1N(c1c(C)ccc3c1oc1ccccc13)[C@@H](C)N2C
InChIInChI=1S/C23H19N3O/c1-14-12-13-17-16-8-5-6-11-20(16)27-23(17)21(14)26-15(2)25(4)19-10-7-9-18(24-3)22(19)26/h5-13,15H,1-2,4H3/t15-/m0/s1
InChIKeyXWMQUPKTAVQHNL-HNNXBMFYSA-N
XLogP6.38
TPSA23.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

bis((2R)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole);(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;(2R)-1-(3,5-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
CID 159836234
(2R)-1-(2,6-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole
CID 134371457
(2S)-4-isocyano-1,2-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)-2H-benzimidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,4,5-tetramethylphenyl)-2H-benzimidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole
CID 160921378
bis(3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);2,3-dimethyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine
CID 162296577
bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);bis(3-(2-deuteriopropan-2-yl)-2-methyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine);2,3-dimethyl-1-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine
CID 162296576
1-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
CID 134285418
1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole
CID 162301812
(2R)-1-(3,5-dimethylphenyl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyrazine
CID 134371464
1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole
CID 162301817
(2S)-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
CID 122429245
(2S)-6-isocyano-2,3-dimethyl-1-(7-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-2H-benzimidazole-4-carbonitrile
CID 153430309
(2S)-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazo[4,5-b]pyridine;(2S)-1-[2,6-di(propan-2-yl)phenyl]-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-benzimidazole;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-imidazole;(2S)-2-methyl-1-(3-methyldibenzofuran-4-yl)-3-propan-2-yl-2H-benzimidazole
CID 159026116

Frequently Asked Questions

What is the IUPAC name of (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole?
The IUPAC name of (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole (CID 153430535) is (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole.
What is the SMILES notation for (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole?
The canonical SMILES for (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole is [C-]#[N+]c1cccc2c1N(c1c(C)ccc3c1oc1ccccc13)[C@@H](C)N2C.
What is the InChIKey of (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole?
The InChIKey is XWMQUPKTAVQHNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-14-12-13-17-16-8-5-6-11-20(16)27-23(17)21(14)26-15(2)25(4)19-10-7-9-18(24-3)22(19)26/h5-13,15H,1-2,4H3/t15-/m0/s1.
What are the key properties of (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole?
(2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole has a molecular weight of 353.43 g/mol, XLogP of 6.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole is sourced from PubChem (CID 153430535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).