(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole

C20H20N4 — CID 153430425

IUPAC(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1c(C)cc(C)cc1C)[C@@H](C)N2C
InChIInChI=1S/C20H20N4/c1-12-8-13(2)20(14(3)9-12)24-15(4)23(7)18-10-16(21-5)17(22-6)11-19(18)24/h8-11,15H,1-4,7H3/t15-/m0/s1
InChIKeyGMOHDXKRZRAKQI-HNNXBMFYSA-N
MW316.41 g/mol
LogP5.65
Rot. Bonds1

About (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole

(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole (PubChem CID 153430425) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole.

Molecular Properties

Compound Name(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
PubChem CID153430425
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
SMILES[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1c(C)cc(C)cc1C)[C@@H](C)N2C
InChIInChI=1S/C20H20N4/c1-12-8-13(2)20(14(3)9-12)24-15(4)23(7)18-10-16(21-5)17(22-6)11-19(18)24/h8-11,15H,1-4,7H3/t15-/m0/s1
InChIKeyGMOHDXKRZRAKQI-HNNXBMFYSA-N
XLogP5.65
TPSA15.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.41
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,3,4,5-tetramethylphenyl)-2H-benzimidazole;(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,3,5-trimethylphenyl)-2H-benzimidazole;(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole;(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,5-trimethylphenyl)-2H-benzimidazole;(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 160792825
(2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430508
(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole
CID 153430363
(2S)-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-imidazole-4,5-dicarbonitrile
CID 122433485
(2S)-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 122428932
(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
(2S)-1-(2,6-dimethylphenyl)-2,3-dimethyl-2H-benzimidazole-5,6-dicarbonitrile
CID 122433208
(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430518
(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile
CID 122433488
1,2-dimethyl-3-(4-methyl-2,6-diphenylphenyl)-2H-benzimidazole
CID 166657827
2,4,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine
CID 20749003
(2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole
CID 153430387

Frequently Asked Questions

What is the IUPAC name of (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?
The IUPAC name of (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole (CID 153430425) is (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole.
What is the SMILES notation for (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?
The canonical SMILES for (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole is [C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1c(C)cc(C)cc1C)[C@@H](C)N2C.
What is the InChIKey of (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?
The InChIKey is GMOHDXKRZRAKQI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H20N4/c1-12-8-13(2)20(14(3)9-12)24-15(4)23(7)18-10-16(21-5)17(22-6)11-19(18)24/h8-11,15H,1-4,7H3/t15-/m0/s1.
What are the key properties of (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole?
(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole has a molecular weight of 316.41 g/mol, XLogP of 5.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole is sourced from PubChem (CID 153430425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).