(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

C101H102N20 — CID 160792825

About (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

(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 (PubChem CID 160792825) has the molecular formula C101H102N20 and a molecular weight of 1596.07 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 160792825
• Molecular Formula: C101H102N20
• Molecular Weight: 1596.07 g/mol
• Exact Mass: 1594.86
• IUPAC Name: (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
• SMILES: [C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1c(C)cc(C)cc1C)[C@@H](C)N2C.[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1c(C)ccc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1cc(C)c(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1cc(C)c(C)cc1C)[C@@H](C)N2C.[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1cc(C)cc(C)c1C)[C@@H](C)N2C
• InChI: InChI=1S/C21H22N4.4C20H20N4/c1-12-9-19(15(4)14(3)13(12)2)25-16(5)24(8)20-10-17(22-6)18(23-7)11-21(20)25;1-12-8-14(3)18(9-13(12)2)24-15(4)23(7)19-10-16(21-5)17(22-6)11-20(19)24;1-12-8-13(2)14(3)18(9-12)24-15(4)23(7)19-10-16(21-5)17(22-6)11-20(19)24;1-12-8-13(2)20(14(3)9-12)24-15(4)23(7)18-10-16(21-5)17(22-6)11-19(18)24;1-12-8-9-13(2)20(14(12)3)24-15(4)23(7)18-10-16(21-5)17(22-6)11-19(18)24/h9-11,16H,1-5,8H3;4*8-11,15H,1-4,7H3/t16-;4*15-/m00000/s1
• InChIKey: SCAVREMKHRNGPB-JKUGKTGISA-N
• XLogP: 28.55
• TPSA: 76.00 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1596.07
LogP ≤ 5	28.55
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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is [C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1c(C)cc(C)cc1C)[C@@H](C)N2C.[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1c(C)ccc(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1cc(C)c(C)c(C)c1C)[C@@H](C)N2C.[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1cc(C)c(C)cc1C)[C@@H](C)N2C.[C-]#[N+]c1cc2c(cc1[N+]#[C-])N(c1cc(C)cc(C)c1C)[C@@H](C)N2C.

What is the InChIKey of (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?

The InChIKey is SCAVREMKHRNGPB-JKUGKTGISA-N. The full InChI is InChI=1S/C21H22N4.4C20H20N4/c1-12-9-19(15(4)14(3)13(12)2)25-16(5)24(8)20-10-17(22-6)18(23-7)11-21(20)25;1-12-8-14(3)18(9-13(12)2)24-15(4)23(7)19-10-16(21-5)17(22-6)11-20(19)24;1-12-8-13(2)14(3)18(9-12)24-15(4)23(7)19-10-16(21-5)17(22-6)11-20(19)24;1-12-8-13(2)20(14(3)9-12)24-15(4)23(7)18-10-16(21-5)17(22-6)11-19(18)24;1-12-8-9-13(2)20(14(12)3)24-15(4)23(7)18-10-16(21-5)17(22-6)11-19(18)24/h9-11,16H,1-5,8H3;4*8-11,15H,1-4,7H3/t16-;4*15-/m00000/s1.

What are the key properties of (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?

(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 has a molecular weight of 1596.07 g/mol, XLogP of 28.55, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 160792825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).