N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C53H68BNO2 — CID 178088787

About N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 178088787) has the molecular formula C53H68BNO2 and a molecular weight of 761.94 g/mol. Its IUPAC name is N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 178088787
• Molecular Formula: C53H68BNO2
• Molecular Weight: 761.94 g/mol
• Exact Mass: 761.53
• IUPAC Name: N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CCCCCc1ccc(-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc(CCCC)cc4CCCC)cc3)cc2)c(CCCC)c1
• InChI: InChI=1S/C53H68BNO2/c1-9-13-17-19-41-23-37-51(45(39-41)21-16-12-4)43-26-32-48(33-27-43)55(49-34-28-46(29-35-49)54-56-52(5,6)53(7,8)57-54)47-30-24-42(25-31-47)50-36-22-40(18-14-10-2)38-44(50)20-15-11-3/h22-39H,9-21H2,1-8H3
• InChIKey: KIAAHGLHPDMBDX-UHFFFAOYSA-N
• XLogP: 14.55
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.94
LogP ≤ 5	14.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 178088787) is N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCCCCc1ccc(-c2ccc(N(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)c3ccc(-c4ccc(CCCC)cc4CCCC)cc3)cc2)c(CCCC)c1.

What is the InChIKey of N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is KIAAHGLHPDMBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68BNO2/c1-9-13-17-19-41-23-37-51(45(39-41)21-16-12-4)43-26-32-48(33-27-43)55(49-34-28-46(29-35-49)54-56-52(5,6)53(7,8)57-54)47-30-24-42(25-31-47)50-36-22-40(18-14-10-2)38-44(50)20-15-11-3/h22-39H,9-21H2,1-8H3.

What are the key properties of N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 761.94 g/mol, XLogP of 14.55, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-butyl-4-pentylphenyl)phenyl]-N-[4-(2,4-dibutylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 178088787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).