aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

C95H89BBr5N11O6 — CID 157371277

About aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole

aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (PubChem CID 157371277) has the molecular formula C95H89BBr5N11O6 and a molecular weight of 1891.16 g/mol. Its IUPAC name is aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

Molecular Properties

• Compound Name: aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• PubChem CID: 157371277
• Molecular Formula: C95H89BBr5N11O6
• Molecular Weight: 1891.16 g/mol
• Exact Mass: 1885.30
• IUPAC Name: aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
• SMILES: CCc1nc2cc(-c3ccccc3N)ccc2n1-c1ccccc1.CCc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1-c1ccccc1.CCc1nc2cc(Br)ccc2n1-c1ccccc1.Nc1cc(Br)ccc1Cc1ccccc1.Nc1ccccc1.O=[N+]([O-])c1cc(Br)ccc1Br.O=[N+]([O-])c1cc(Br)ccc1Cc1ccccc1
• InChI: InChI=1S/C21H25BN2O2.C21H19N3.C15H13BrN2.C13H10BrNO2.C13H12BrN.C6H3Br2NO2.C6H7N/c1-6-19-23-17-14-15(22-25-20(2,3)21(4,5)26-22)12-13-18(17)24(19)16-10-8-7-9-11-16;1-2-21-23-19-14-15(17-10-6-7-11-18(17)22)12-13-20(19)24(21)16-8-4-3-5-9-16;1-2-15-17-13-10-11(16)8-9-14(13)18(15)12-6-4-3-5-7-12;14-12-7-6-11(13(9-12)15(16)17)8-10-4-2-1-3-5-10;14-12-7-6-11(13(15)9-12)8-10-4-2-1-3-5-10;7-4-1-2-5(8)6(3-4)9(10)11;7-6-4-2-1-3-5-6/h7-14H,6H2,1-5H3;3-14H,2,22H2,1H3;3-10H,2H2,1H3;1-7,9H,8H2;1-7,9H,8,15H2;1-3H;1-5H,7H2
• InChIKey: BJUHWUKGKMJKGT-UHFFFAOYSA-N
• XLogP: 25.03
• TPSA: 236.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1891.16
LogP ≤ 5	25.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The IUPAC name of aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole (CID 157371277) is aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole.

What is the SMILES notation for aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The canonical SMILES for aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is CCc1nc2cc(-c3ccccc3N)ccc2n1-c1ccccc1.CCc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1-c1ccccc1.CCc1nc2cc(Br)ccc2n1-c1ccccc1.Nc1cc(Br)ccc1Cc1ccccc1.Nc1ccccc1.O=[N+]([O-])c1cc(Br)ccc1Br.O=[N+]([O-])c1cc(Br)ccc1Cc1ccccc1.

What is the InChIKey of aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

The InChIKey is BJUHWUKGKMJKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O2.C21H19N3.C15H13BrN2.C13H10BrNO2.C13H12BrN.C6H3Br2NO2.C6H7N/c1-6-19-23-17-14-15(22-25-20(2,3)21(4,5)26-22)12-13-18(17)24(19)16-10-8-7-9-11-16;1-2-21-23-19-14-15(17-10-6-7-11-18(17)22)12-13-20(19)24(21)16-8-4-3-5-9-16;1-2-15-17-13-10-11(16)8-9-14(13)18(15)12-6-4-3-5-7-12;14-12-7-6-11(13(9-12)15(16)17)8-10-4-2-1-3-5-10;14-12-7-6-11(13(15)9-12)8-10-4-2-1-3-5-10;7-4-1-2-5(8)6(3-4)9(10)11;7-6-4-2-1-3-5-6/h7-14H,6H2,1-5H3;3-14H,2,22H2,1H3;3-10H,2H2,1H3;1-7,9H,8H2;1-7,9H,8,15H2;1-3H;1-5H,7H2.

What are the key properties of aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole?

aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole has a molecular weight of 1891.16 g/mol, XLogP of 25.03, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;5-bromo-2-ethyl-1-phenylbenzimidazole;1,4-dibromo-2-nitrobenzene;2-(2-ethyl-1-phenylbenzimidazol-5-yl)aniline;2-ethyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole is sourced from PubChem (CID 157371277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).