[2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid

C36H28BNO2 — CID 144844359

IUPAC[2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1-c1cccc(N(c2ccccc2)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C36H28BNO2/c39-37(40)36-22-11-10-21-35(36)29-17-12-20-33(24-29)38(32-18-8-3-9-19-32)34-25-30(27-13-4-1-5-14-27)23-31(26-34)28-15-6-2-7-16-28/h1-26,39-40H
InChIKeyQZQKRTQKJBJXLK-UHFFFAOYSA-N
MW517.44 g/mol
LogP7.84
Rot. Bonds7

About [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid

[2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid (PubChem CID 144844359) has the molecular formula C36H28BNO2 and a molecular weight of 517.44 g/mol. Its IUPAC name is [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid
PubChem CID144844359
Molecular FormulaC36H28BNO2
Molecular Weight517.44 g/mol
Exact Mass517.22
IUPAC Name[2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid
SMILESOB(O)c1ccccc1-c1cccc(N(c2ccccc2)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1
InChIInChI=1S/C36H28BNO2/c39-37(40)36-22-11-10-21-35(36)29-17-12-20-33(24-29)38(32-18-8-3-9-19-32)34-25-30(27-13-4-1-5-14-27)23-31(26-34)28-15-6-2-7-16-28/h1-26,39-40H
InChIKeyQZQKRTQKJBJXLK-UHFFFAOYSA-N
XLogP7.84
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.44
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(N-[3-(2-phenylphenyl)phenyl]anilino)phenyl]phenyl]boronic acid
CID 142725584
[2-(3-phenylphenyl)phenyl]boronic acid
CID 23033858
N,N-diphenylaniline;N,4-diphenyl-N-(4-phenylphenyl)aniline;ethane;3-phenyl-N,N-bis(3-phenylphenyl)aniline;4-phenyl-N,N-bis(4-phenylphenyl)aniline;N,N,4-triphenylaniline;N,3,5-triphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 159185873
N,N-diphenyl-3-[2-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58729717
N-phenyl-3-(3-phenylphenyl)-N-[3-(3-phenylphenyl)phenyl]aniline
CID 166591076
3-phenyl-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline;3-phenyl-N-(4-phenylphenyl)-N-[4-[2-(3-phenylphenyl)phenyl]phenyl]aniline;3-phenyl-N-(4-phenylphenyl)-N-[4-[2-(4-phenylphenyl)phenyl]phenyl]aniline
CID 161496261
3-(2-phenylphenyl)-N,N-bis[4-[4-(4-phenylphenyl)phenyl]phenyl]aniline
CID 146665629
[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid
CID 171410445
N-[4-[4-[4-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]phenyl]-N,3,5-triphenylaniline;3,5-diphenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;N,3,5-triphenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 159721159
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391
N,N-diphenyl-3-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 118689272
3-[4-(N-phenylanilino)phenyl]-N-[4-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 126502501

Frequently Asked Questions

What is the IUPAC name of [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid?
The IUPAC name of [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid (CID 144844359) is [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid.
What is the SMILES notation for [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid?
The canonical SMILES for [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid is OB(O)c1ccccc1-c1cccc(N(c2ccccc2)c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.
What is the InChIKey of [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid?
The InChIKey is QZQKRTQKJBJXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28BNO2/c39-37(40)36-22-11-10-21-35(36)29-17-12-20-33(24-29)38(32-18-8-3-9-19-32)34-25-30(27-13-4-1-5-14-27)23-31(26-34)28-15-6-2-7-16-28/h1-26,39-40H.
What are the key properties of [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid?
[2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid has a molecular weight of 517.44 g/mol, XLogP of 7.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(N-(3,5-diphenylphenyl)anilino)phenyl]phenyl]boronic acid is sourced from PubChem (CID 144844359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).