N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C58H72B3BrN2O6 — CID 159150809

About N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159150809) has the molecular formula C58H72B3BrN2O6 and a molecular weight of 1005.56 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159150809
• Molecular Formula: C58H72B3BrN2O6
• Molecular Weight: 1005.56 g/mol
• Exact Mass: 1004.49
• IUPAC Name: N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccccc1N(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1C.Cc1ccccc1N(c1ccc(Br)cc1)c1ccccc1C
• InChI: InChI=1S/C26H30BNO2.C20H18BrN.C12H24B2O4/c1-19-11-7-9-13-23(19)28(24-14-10-8-12-20(24)2)22-17-15-21(16-18-22)27-29-25(3,4)26(5,6)30-27;1-15-7-3-5-9-19(15)22(18-13-11-17(21)12-14-18)20-10-6-4-8-16(20)2;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-18H,1-6H3;3-14H,1-2H3;1-8H3
• InChIKey: KJGMJMJKYQONKT-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 61.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.56
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159150809) is N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccccc1N(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)c1ccccc1C.Cc1ccccc1N(c1ccc(Br)cc1)c1ccccc1C.

What is the InChIKey of N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is KJGMJMJKYQONKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BNO2.C20H18BrN.C12H24B2O4/c1-19-11-7-9-13-23(19)28(24-14-10-8-12-20(24)2)22-17-15-21(16-18-22)27-29-25(3,4)26(5,6)30-27;1-15-7-3-5-9-19(15)22(18-13-11-17(21)12-14-18)20-10-6-4-8-16(20)2;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-18H,1-6H3;3-14H,1-2H3;1-8H3.

What are the key properties of N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1005.56 g/mol, XLogP of 14.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-methyl-N-(2-methylphenyl)aniline;2-methyl-N-(2-methylphenyl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159150809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).