(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

C100H115N15 — CID 160921378

About (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

(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 (PubChem CID 160921378) has the molecular formula C100H115N15 and a molecular weight of 1527.12 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160921378
• Molecular Formula: C100H115N15
• Molecular Weight: 1527.12 g/mol
• Exact Mass: 1525.95
• IUPAC Name: (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
• SMILES: [C-]#[N+]c1cccc2c1N(c1c(C)c(C)c(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cccc2c1N(c1c(C)c(C)cc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cccc2c1N(c1c(C)cc(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cccc2c1N(c1c(C)ccc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cccc2c1N(c1cc(C)c(C)c(C)c1C)[C@@H](C)N2C
• InChI: InChI=1S/C21H25N3.3C20H23N3.C19H21N3/c1-12-13(2)15(4)20(16(5)14(12)3)24-17(6)23(8)19-11-9-10-18(22-7)21(19)24;1-12-11-19(15(4)14(3)13(12)2)23-16(5)22(7)18-10-8-9-17(21-6)20(18)23;1-12-11-13(2)19(15(4)14(12)3)23-16(5)22(7)18-10-8-9-17(21-6)20(18)23;1-12-11-13(2)15(4)19(14(12)3)23-16(5)22(7)18-10-8-9-17(21-6)20(18)23;1-12-10-11-13(2)18(14(12)3)22-15(4)21(6)17-9-7-8-16(20-5)19(17)22/h9-11,17H,1-6,8H3;3*8-11,16H,1-5,7H3;7-11,15H,1-4,6H3/t17-;3*16-;15-/m00000/s1
• InChIKey: SSBQGYFMFVHSGP-MIWWCWTBSA-N
• XLogP: 27.02
• TPSA: 54.20 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1527.12
LogP ≤ 5	27.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [C-]#[N+]c1cccc2c1N(c1c(C)c(C)c(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cccc2c1N(c1c(C)c(C)cc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cccc2c1N(c1c(C)cc(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cccc2c1N(c1c(C)ccc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cccc2c1N(c1cc(C)c(C)c(C)c1C)[C@@H](C)N2C.

What is the InChIKey of (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?

The InChIKey is SSBQGYFMFVHSGP-MIWWCWTBSA-N. The full InChI is InChI=1S/C21H25N3.3C20H23N3.C19H21N3/c1-12-13(2)15(4)20(16(5)14(12)3)24-17(6)23(8)19-11-9-10-18(22-7)21(19)24;1-12-11-19(15(4)14(3)13(12)2)23-16(5)22(7)18-10-8-9-17(21-6)20(18)23;1-12-11-13(2)19(15(4)14(12)3)23-16(5)22(7)18-10-8-9-17(21-6)20(18)23;1-12-11-13(2)15(4)19(14(12)3)23-16(5)22(7)18-10-8-9-17(21-6)20(18)23;1-12-10-11-13(2)18(14(12)3)22-15(4)21(6)17-9-7-8-16(20-5)19(17)22/h9-11,17H,1-6,8H3;3*8-11,16H,1-5,7H3;7-11,15H,1-4,6H3/t17-;3*16-;15-/m00000/s1.

What are the key properties of (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?

(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 has a molecular weight of 1527.12 g/mol, XLogP of 27.02, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160921378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).