1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole

C114H116N12 — CID 157188100

About 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole

1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole (PubChem CID 157188100) has the molecular formula C114H116N12 and a molecular weight of 1654.27 g/mol. Its IUPAC name is 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole.

Molecular Properties

• Compound Name: 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole
• PubChem CID: 157188100
• Molecular Formula: C114H116N12
• Molecular Weight: 1654.27 g/mol
• Exact Mass: 1652.94
• IUPAC Name: 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole
• SMILES: C=CCn1c(/C=C/c2ccccc2)nc2ccccc21.CCCCn1c(/C=C/c2ccc(C)cc2)nc2ccccc21.Cc1ccc(/C=C/c2nc3ccccc3n2C(C)C)cc1.Cc1ccc(/C=C/c2nc3ccccc3n2CC(C)C)cc1.Cc1ccc(/C=C/c2nc3ccccc3n2CCC(C)C)cc1.Cn1c(C#Cc2ccccc2)nc2ccccc21
• InChI: InChI=1S/C21H24N2.2C20H22N2.C19H20N2.C18H16N2.C16H12N2/c1-16(2)14-15-23-20-7-5-4-6-19(20)22-21(23)13-12-18-10-8-17(3)9-11-18;1-15(2)14-22-19-7-5-4-6-18(19)21-20(22)13-12-17-10-8-16(3)9-11-17;1-3-4-15-22-19-8-6-5-7-18(19)21-20(22)14-13-17-11-9-16(2)10-12-17;1-14(2)21-18-7-5-4-6-17(18)20-19(21)13-12-16-10-8-15(3)9-11-16;1-2-14-20-17-11-7-6-10-16(17)19-18(20)13-12-15-8-4-3-5-9-15;1-18-15-10-6-5-9-14(15)17-16(18)12-11-13-7-3-2-4-8-13/h4-13,16H,14-15H2,1-3H3;4-13,15H,14H2,1-3H3;5-14H,3-4,15H2,1-2H3;4-14H,1-3H3;2-13H,1,14H2;2-10H,1H3/b2*13-12+;14-13+;2*13-12+
• InChIKey: APJDCDAAKFWGSZ-AVTUDBKCSA-N
• XLogP: 28.51
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1654.27
LogP ≤ 5	28.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole?

The IUPAC name of 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole (CID 157188100) is 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole.

What is the SMILES notation for 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole?

The canonical SMILES for 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole is C=CCn1c(/C=C/c2ccccc2)nc2ccccc21.CCCCn1c(/C=C/c2ccc(C)cc2)nc2ccccc21.Cc1ccc(/C=C/c2nc3ccccc3n2C(C)C)cc1.Cc1ccc(/C=C/c2nc3ccccc3n2CC(C)C)cc1.Cc1ccc(/C=C/c2nc3ccccc3n2CCC(C)C)cc1.Cn1c(C#Cc2ccccc2)nc2ccccc21.

What is the InChIKey of 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole?

The InChIKey is APJDCDAAKFWGSZ-AVTUDBKCSA-N. The full InChI is InChI=1S/C21H24N2.2C20H22N2.C19H20N2.C18H16N2.C16H12N2/c1-16(2)14-15-23-20-7-5-4-6-19(20)22-21(23)13-12-18-10-8-17(3)9-11-18;1-15(2)14-22-19-7-5-4-6-18(19)21-20(22)13-12-17-10-8-16(3)9-11-17;1-3-4-15-22-19-8-6-5-7-18(19)21-20(22)14-13-17-11-9-16(2)10-12-17;1-14(2)21-18-7-5-4-6-17(18)20-19(21)13-12-16-10-8-15(3)9-11-16;1-2-14-20-17-11-7-6-10-16(17)19-18(20)13-12-15-8-4-3-5-9-15;1-18-15-10-6-5-9-14(15)17-16(18)12-11-13-7-3-2-4-8-13/h4-13,16H,14-15H2,1-3H3;4-13,15H,14H2,1-3H3;5-14H,3-4,15H2,1-2H3;4-14H,1-3H3;2-13H,1,14H2;2-10H,1H3/b2*13-12+;14-13+;2*13-12+;.

What are the key properties of 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole?

1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole has a molecular weight of 1654.27 g/mol, XLogP of 28.51, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;1-(3-methylbutyl)-2-[(E)-2-(4-methylphenyl)ethenyl]benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-(2-methylpropyl)benzimidazole;2-[(E)-2-(4-methylphenyl)ethenyl]-1-propan-2-ylbenzimidazole;1-methyl-2-(2-phenylethynyl)benzimidazole;2-[(E)-2-phenylethenyl]-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 157188100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).