N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

C32H37BBr2N2O4 — CID 141498218

About N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide

N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (PubChem CID 141498218) has the molecular formula C32H37BBr2N2O4 and a molecular weight of 684.28 g/mol. Its IUPAC name is N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.

Molecular Properties

• Compound Name: N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
• PubChem CID: 141498218
• Molecular Formula: C32H37BBr2N2O4
• Molecular Weight: 684.28 g/mol
• Exact Mass: 682.12
• IUPAC Name: N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
• SMILES: Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(-c3cccc(Br)c3Br)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1
• InChI: InChI=1S/C32H37BBr2N2O4/c1-19-15-20(2)17-22(16-19)29(39)37(30(3,4)5)36-28(38)21-13-14-23(24-11-10-12-26(34)27(24)35)25(18-21)33-40-31(6,7)32(8,9)41-33/h10-18H,1-9H3,(H,36,38)
• InChIKey: YYPMMPOLNKHXKD-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.28
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

The IUPAC name of N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide (CID 141498218) is N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide.

What is the SMILES notation for N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

The canonical SMILES for N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(-c3cccc(Br)c3Br)c(B3OC(C)(C)C(C)(C)O3)c2)C(C)(C)C)c1.

What is the InChIKey of N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

The InChIKey is YYPMMPOLNKHXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BBr2N2O4/c1-19-15-20(2)17-22(16-19)29(39)37(30(3,4)5)36-28(38)21-13-14-23(24-11-10-12-26(34)27(24)35)25(18-21)33-40-31(6,7)32(8,9)41-33/h10-18H,1-9H3,(H,36,38).

What are the key properties of N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide?

N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide has a molecular weight of 684.28 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide is sourced from PubChem (CID 141498218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).