(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

C97H94N20 — CID 158425627

About (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

(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 (PubChem CID 158425627) has the molecular formula C97H94N20 and a molecular weight of 1539.96 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158425627
• Molecular Formula: C97H94N20
• Molecular Weight: 1539.96 g/mol
• Exact Mass: 1538.80
• IUPAC Name: (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
• SMILES: [C-]#[N+]c1cc(C#N)c2c(c1)N(c1c(C)cc(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cc(C#N)c2c(c1)N(c1c(C)ccc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1cc(C)ccc1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1ccc(C)cc1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1ccccc1C)[C@@H](C)N2C
• InChI: InChI=1S/C21H22N4.C20H20N4.2C19H18N4.C18H16N4/c1-12-8-13(2)20(15(4)14(12)3)25-16(5)24(7)21-17(11-22)9-18(23-6)10-19(21)25;1-12-7-8-13(2)19(14(12)3)24-15(4)23(6)20-16(11-21)9-17(22-5)10-18(20)24;1-12-7-9-16(13(2)11-12)23-14(3)22(6)17-10-8-15(20-4)18(21-5)19(17)23;1-12-7-8-13(2)17(11-12)23-14(3)22(6)16-10-9-15(20-4)18(21-5)19(16)23;1-12-8-6-7-9-15(12)22-13(2)21(5)16-11-10-14(19-3)17(20-4)18(16)22/h8-10,16H,1-5,7H3;7-10,15H,1-4,6H3;2*7-11,14H,1-3,6H3;6-11,13H,1-2,5H3/t16-;15-;2*14-;13-/m00000/s1
• InChIKey: HAZZQSJZMWEJSG-IMUQWDLRSA-N
• XLogP: 25.95
• TPSA: 114.86 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.96
LogP ≤ 5	25.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [C-]#[N+]c1cc(C#N)c2c(c1)N(c1c(C)cc(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cc(C#N)c2c(c1)N(c1c(C)ccc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1cc(C)ccc1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1ccc(C)cc1C)[C@@H](C)N2C.[C-]#[N+]c1ccc2c(c1[N+]#[C-])N(c1ccccc1C)[C@@H](C)N2C.

What is the InChIKey of (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?

The InChIKey is HAZZQSJZMWEJSG-IMUQWDLRSA-N. The full InChI is InChI=1S/C21H22N4.C20H20N4.2C19H18N4.C18H16N4/c1-12-8-13(2)20(15(4)14(12)3)25-16(5)24(7)21-17(11-22)9-18(23-6)10-19(21)25;1-12-7-8-13(2)19(14(12)3)24-15(4)23(6)20-16(11-21)9-17(22-5)10-18(20)24;1-12-7-9-16(13(2)11-12)23-14(3)22(6)17-10-8-15(20-4)18(21-5)19(17)23;1-12-7-8-13(2)17(11-12)23-14(3)22(6)16-10-9-15(20-4)18(21-5)19(16)23;1-12-8-6-7-9-15(12)22-13(2)21(5)16-11-10-14(19-3)17(20-4)18(16)22/h8-10,16H,1-5,7H3;7-10,15H,1-4,6H3;2*7-11,14H,1-3,6H3;6-11,13H,1-2,5H3/t16-;15-;2*14-;13-/m00000/s1.

What are the key properties of (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?

(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 has a molecular weight of 1539.96 g/mol, XLogP of 25.95, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158425627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).