4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline

C44H42BNO2 — CID 144831057

About 4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline

4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline (PubChem CID 144831057) has the molecular formula C44H42BNO2 and a molecular weight of 627.64 g/mol. Its IUPAC name is 4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline
• PubChem CID: 144831057
• Molecular Formula: C44H42BNO2
• Molecular Weight: 627.64 g/mol
• Exact Mass: 627.33
• IUPAC Name: 4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline
• SMILES: Cc1ccccc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C44H42BNO2/c1-32-14-12-13-19-41(32)42-29-26-37(45-47-43(2,3)44(4,5)48-45)31-36(42)30-33-20-22-34(23-21-33)35-24-27-40(28-25-35)46(38-15-8-6-9-16-38)39-17-10-7-11-18-39/h6-29,31H,30H2,1-5H3
• InChIKey: UWUYUVPTXGQHTD-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.64
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline (CID 144831057) is 4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline.

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

The canonical SMILES for 4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline is Cc1ccccc1-c1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cc1ccc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.

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

The InChIKey is UWUYUVPTXGQHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42BNO2/c1-32-14-12-13-19-41(32)42-29-26-37(45-47-43(2,3)44(4,5)48-45)31-36(42)30-33-20-22-34(23-21-33)35-24-27-40(28-25-35)46(38-15-8-6-9-16-38)39-17-10-7-11-18-39/h6-29,31H,30H2,1-5H3.

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

4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline has a molecular weight of 627.64 g/mol, XLogP of 10.69, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(2-methylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-N,N-diphenylaniline is sourced from PubChem (CID 144831057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).