[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid

C36H28BNO2 — CID 171410445

IUPAC[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C36H28BNO2/c39-37(40)33-20-14-29(15-21-33)31-18-24-35(25-19-31)38(34-22-16-30(17-23-34)27-8-3-1-4-9-27)36-13-7-12-32(26-36)28-10-5-2-6-11-28/h1-26,39-40H
InChIKeyKPLHOVZLTVYFSC-UHFFFAOYSA-N
MW517.44 g/mol
LogP7.84
Rot. Bonds7

About [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid

[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid (PubChem CID 171410445) has the molecular formula C36H28BNO2 and a molecular weight of 517.44 g/mol. Its IUPAC name is [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid
PubChem CID171410445
Molecular FormulaC36H28BNO2
Molecular Weight517.44 g/mol
Exact Mass517.22
IUPAC Name[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)cc2)cc1
InChIInChI=1S/C36H28BNO2/c39-37(40)33-20-14-29(15-21-33)31-18-24-35(25-19-31)38(34-22-16-30(17-23-34)27-8-3-1-4-9-27)36-13-7-12-32(26-36)28-10-5-2-6-11-28/h1-26,39-40H
InChIKeyKPLHOVZLTVYFSC-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

N,N-diphenyl-3-[4-[3-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline;N,N-diphenyl-3-[4-[3-(N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]anilino)phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;N-phenyl-3-[4-[4-(N-phenylanilino)phenyl]phenyl]-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 159305688
N,3-diphenyl-N-[4-[4-(N-[4-[4-(N-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 22013506
N,3-diphenyl-N-[4-[4-(3-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 59090384
[4-[3-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]boronic acid
CID 144844311
3-[4-(N-phenylanilino)phenyl]-N-[4-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 126502501
N,N-diphenyl-3-[3-[3-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline
CID 118689272
N,N-diphenyl-3-[3-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-3-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-(N-phenylanilino)phenyl]aniline;N,N-diphenyl-4-[4-[4-(N-phenylanilino)phenyl]phenyl]aniline;N,N-diphenyl-4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]aniline;ethane
CID 159114076
[6-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]boronic acid
CID 86216082
1-N,1-N,4-N-triphenyl-4-N-[3-[3-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 131863770
3-phenyl-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-N-(3-phenylphenyl)aniline
CID 126731391
[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
CID 142746536
[4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid
CID 170776675

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid?
The IUPAC name of [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid (CID 171410445) is [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid.
What is the SMILES notation for [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid?
The canonical SMILES for [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid is OB(O)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccccc4)c3)cc2)cc1.
What is the InChIKey of [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid?
The InChIKey is KPLHOVZLTVYFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28BNO2/c39-37(40)33-20-14-29(15-21-33)31-18-24-35(25-19-31)38(34-22-16-30(17-23-34)27-8-3-1-4-9-27)36-13-7-12-32(26-36)28-10-5-2-6-11-28/h1-26,39-40H.
What are the key properties of [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid?
[4-[4-(4-phenyl-N-(3-phenylphenyl)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 [4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid is sourced from PubChem (CID 171410445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).