aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;4-bromobenzoyl chloride;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

C102H93BBr6ClN11O7 — CID 160575938

About aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;4-bromobenzoyl chloride;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;4-bromobenzoyl chloride;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 160575938) has the molecular formula C102H93BBr6ClN11O7 and a molecular weight of 2110.62 g/mol. Its IUPAC name is aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;4-bromobenzoyl chloride;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;4-bromobenzoyl chloride;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: 160575938
• Molecular Formula: C102H93BBr6ClN11O7
• Molecular Weight: 2110.62 g/mol
• Exact Mass: 2103.21
• IUPAC Name: aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;4-bromobenzoyl chloride;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=C(Cl)c1ccc(Br)cc1.O=[N+]([O-])c1cc(Br)ccc1Br.O=[N+]([O-])c1cc(Br)ccc1Cc1ccccc1
• InChI: InChI=1S/C21H25BN2O2.C21H19N3.C15H13BrN2.C13H10BrNO2.C13H12BrN.C7H4BrClO.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;8-6-3-1-5(2-4-6)7(9)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;1-4H;1-3H;1-5H,7H2
• InChIKey: RBDOSBLGUYBVKN-UHFFFAOYSA-N
• XLogP: 27.86
• TPSA: 253.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2110.62
LogP ≤ 5	27.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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;4-bromobenzoyl chloride;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;4-bromobenzoyl chloride;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 160575938) is aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;4-bromobenzoyl chloride;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;4-bromobenzoyl chloride;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;4-bromobenzoyl chloride;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=C(Cl)c1ccc(Br)cc1.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;4-bromobenzoyl chloride;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 RBDOSBLGUYBVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O2.C21H19N3.C15H13BrN2.C13H10BrNO2.C13H12BrN.C7H4BrClO.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;8-6-3-1-5(2-4-6)7(9)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;1-4H;1-3H;1-5H,7H2.

What are the key properties of aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;4-bromobenzoyl chloride;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;4-bromobenzoyl chloride;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 2110.62 g/mol, XLogP of 27.86, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;2-benzyl-5-bromoaniline;1-benzyl-4-bromo-2-nitrobenzene;4-bromobenzoyl chloride;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 160575938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).