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

C21H22N4 — CID 153430363

IUPAC(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole
SMILES[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1c(C)c(C)cc(C)c1C)[C@@H](C)N2C
InChIInChI=1S/C21H22N4/c1-12-11-13(2)15(4)20(14(12)3)25-16(5)24(8)18-10-9-17(22-6)19(23-7)21(18)25/h9-11,16H,1-5,8H3/t16-/m0/s1
InChIKeySWSUJFUFVCLJPV-INIZCTEOSA-N
MW330.44 g/mol
LogP5.96
Rot. Bonds1

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

(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole (PubChem CID 153430363) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is (2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole.

Molecular Properties

Compound Name(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole
PubChem CID153430363
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole
SMILES[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1c(C)c(C)cc(C)c1C)[C@@H](C)N2C
InChIInChI=1S/C21H22N4/c1-12-11-13(2)15(4)20(14(12)3)25-16(5)24(8)18-10-9-17(22-6)19(23-7)21(18)25/h9-11,16H,1-5,8H3/t16-/m0/s1
InChIKeySWSUJFUFVCLJPV-INIZCTEOSA-N
XLogP5.96
TPSA15.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.44
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-isocyano-2,3-dimethyl-1-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430518
(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)-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
7-[(2S)-6,7-diisocyano-2,3-dimethyl-2H-benzimidazol-1-yl]-6-methyl-[1]benzofuro[2,3-b]pyridine;(2S)-4,6-diisocyano-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,4,6-tetramethylphenyl)-2H-benzimidazole;(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,6-trimethylphenyl)-2H-benzimidazole
CID 158088120
(2S)-5,6-diisocyano-1,2-dimethyl-3-(2,4,6-trimethylphenyl)-2H-benzimidazole
CID 153430425
(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)-5-isocyano-2,3-dimethyl-1-(2-methyl-5-phenylphenyl)-2H-benzimidazole-4-carbonitrile
CID 153430545
(2S)-4-isocyano-1,2-dimethyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole
CID 153430535
(2S)-3-(2,4-dimethylphenyl)-4-isocyano-1,2-dimethyl-2H-imidazole
CID 153430387
(2S)-1,2-dimethyl-3-(2,3,4,5-tetramethylphenyl)-2H-imidazole-4,5-dicarbonitrile
CID 122433384
(2S)-3-(2,6-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile
CID 122433488

Frequently Asked Questions

What is the IUPAC name of (2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole?
The IUPAC name of (2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole (CID 153430363) is (2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole.
What is the SMILES notation for (2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole?
The canonical SMILES for (2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole is [C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1c(C)c(C)cc(C)c1C)[C@@H](C)N2C.
What is the InChIKey of (2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole?
The InChIKey is SWSUJFUFVCLJPV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4/c1-12-11-13(2)15(4)20(14(12)3)25-16(5)24(8)18-10-9-17(22-6)19(23-7)21(18)25/h9-11,16H,1-5,8H3/t16-/m0/s1.
What are the key properties of (2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole?
(2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole has a molecular weight of 330.44 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,5-diisocyano-1,2-dimethyl-3-(2,3,5,6-tetramethylphenyl)-2H-benzimidazole is sourced from PubChem (CID 153430363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).