(2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile

C24H20N4 — CID 153430545

IUPAC(2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1C#N)N(C)[C@H](C)N2c1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C24H20N4/c1-16-10-11-19(18-8-6-5-7-9-18)14-23(16)28-17(2)27(4)24-20(15-25)21(26-3)12-13-22(24)28/h5-14,17H,1-2,4H3/t17-/m0/s1
InChIKeyAHLZIKHFMGSPAK-KRWDZBQOSA-N
MW364.45 g/mol
LogP6.02
Rot. Bonds2

About (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile

(2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile (PubChem CID 153430545) has the molecular formula C24H20N4 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name(2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile
PubChem CID153430545
Molecular FormulaC24H20N4
Molecular Weight364.45 g/mol
Exact Mass364.17
IUPAC Name(2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile
SMILES[C-]#[N+]c1ccc2c(c1C#N)N(C)[C@H](C)N2c1cc(-c2ccccc2)ccc1C
InChIInChI=1S/C24H20N4/c1-16-10-11-19(18-8-6-5-7-9-18)14-23(16)28-17(2)27(4)24-20(15-25)21(26-3)12-13-22(24)28/h5-14,17H,1-2,4H3/t17-/m0/s1
InChIKeyAHLZIKHFMGSPAK-KRWDZBQOSA-N
XLogP6.02
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.45
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile 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-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430518
(2S)-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4,6-dicarbonitrile
CID 122433291
(2S)-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-imidazole-4-carbonitrile
CID 122433594
(2S)-4-isocyano-1,2-dimethyl-3-(2-methyl-4-phenylphenyl)-2H-imidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2-methyl-5-phenylphenyl)-2H-imidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,4,5,6-pentamethylphenyl)-2H-imidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-imidazole;(2S)-4-isocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-imidazole
CID 159888722
(2S)-7-isocyano-2,3-dimethyl-1-(2,4,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430508
(2S)-2,3-dimethyl-1-(2-methyldibenzofuran-3-yl)-2H-benzimidazole-4-carbonitrile;(2S)-2,3-dimethyl-1-(3-methyldibenzofuran-4-yl)-2H-benzimidazole-4-carbonitrile;(2S)-2,3-dimethyl-1-(2-methyl-4-phenylphenyl)-2H-benzimidazole-4-carbonitrile;(2S)-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile;(2S)-2,3-dimethyl-1-(2-methyl-6-phenylphenyl)-2H-benzimidazole-4-carbonitrile
CID 160726858
(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole-4,5-dicarbonitrile
CID 122433271
(2S)-4,5-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-3-(2,4-dimethylphenyl)-4,5-diisocyano-1,2-dimethyl-2H-benzimidazole;(2S)-3-(2,5-dimethylphenyl)-4,5-diisocyano-1,2-dimethyl-2H-benzimidazole;(2S)-6-isocyano-2,3-dimethyl-1-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile;(2S)-6-isocyano-2,3-dimethyl-1-(2,3,6-trimethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 158425627
(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole
CID 153430363
2-methyl-3-(2-methyl-5-phenylphenyl)-1-phenyl-4,5,6,7-tetrahydro-2H-imidazo[4,5-b]pyrazine
CID 171620853
5-(3,7-diphenylphenoxazin-10-yl)-6,7-diisocyano-2,2-dimethyl-1,3-benzodioxole-4-carbonitrile
CID 140745694
3-[9-(2,6-dimethylphenyl)-3-(3,6-diphenylcarbazol-9-yl)carbazol-1-yl]-4-isocyanobenzonitrile
CID 140877355

Frequently Asked Questions

What is the IUPAC name of (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile?
The IUPAC name of (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile (CID 153430545) is (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile.
What is the SMILES notation for (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile?
The canonical SMILES for (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile is [C-]#[N+]c1ccc2c(c1C#N)N(C)[C@H](C)N2c1cc(-c2ccccc2)ccc1C.
What is the InChIKey of (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile?
The InChIKey is AHLZIKHFMGSPAK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H20N4/c1-16-10-11-19(18-8-6-5-7-9-18)14-23(16)28-17(2)27(4)24-20(15-25)21(26-3)12-13-22(24)28/h5-14,17H,1-2,4H3/t17-/m0/s1.
What are the key properties of (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile?
(2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile has a molecular weight of 364.45 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile is sourced from PubChem (CID 153430545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).