N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid

C52H46BBrN2O3 — CID 158399925

IUPACN-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid
SMILESBrc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.C1CCOC1.OB(O)c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H20BNO2.C24H18BrN.C4H8O/c27-25(28)21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19;25-21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19;1-2-4-5-3-1/h1-18,27-28H;1-18H;1-4H2
InChIKeyGXZBFLOWLFYNAX-UHFFFAOYSA-N
MW837.67 g/mol
LogP12.89
Rot. Bonds9

About N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid

N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid (PubChem CID 158399925) has the molecular formula C52H46BBrN2O3 and a molecular weight of 837.67 g/mol. Its IUPAC name is N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid.

Molecular Properties

Compound NameN-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid
PubChem CID158399925
Molecular FormulaC52H46BBrN2O3
Molecular Weight837.67 g/mol
Exact Mass836.28
IUPAC NameN-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid
SMILESBrc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.C1CCOC1.OB(O)c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C24H20BNO2.C24H18BrN.C4H8O/c27-25(28)21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19;25-21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19;1-2-4-5-3-1/h1-18,27-28H;1-18H;1-4H2
InChIKeyGXZBFLOWLFYNAX-UHFFFAOYSA-N
XLogP12.89
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.67
LogP ≤ 512.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159554191
[4-[3-(4-boronophenyl)quinoxalin-2-yl]phenyl]boronic acid;4-bromo-N,N-diphenylaniline;N,N-diphenyl-4-[4-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]quinoxalin-2-yl]phenyl]aniline
CID 160768690
[4-[4-(4-phenylcyclohexa-1,3-dien-1-yl)-N-(4-phenylphenyl)anilino]phenyl]boronic acid
CID 174140816
[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
CID 142746536
[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid
CID 171410445
9-(4-bromophenyl)carbazole;N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]boronic acid
CID 161144938
4-(4-bromophenyl)-N,N-diphenylaniline;ethane
CID 143813884
1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
CID 159137046
[7-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]boronic acid
CID 172536059
N-[4-(4-bromophenyl)phenyl]-N,3,5-triphenylaniline
CID 121327890
[6-(N-(4-phenylphenyl)anilino)naphthalen-2-yl]boronic acid
CID 86216082
1-N-phenyl-4-N,4-N-bis(4-phenylphenyl)-1-N-[4-[4-[4-[4-(4-phenylphenyl)-N-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]anilino]phenyl]phenyl]phenyl]benzene-1,4-diamine
CID 59742279

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid?
The IUPAC name of N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid (CID 158399925) is N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid.
What is the SMILES notation for N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid?
The canonical SMILES for N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid is Brc1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.C1CCOC1.OB(O)c1ccc(N(c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid?
The InChIKey is GXZBFLOWLFYNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BNO2.C24H18BrN.C4H8O/c27-25(28)21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19;25-21-13-17-24(18-14-21)26(22-9-5-2-6-10-22)23-15-11-20(12-16-23)19-7-3-1-4-8-19;1-2-4-5-3-1/h1-18,27-28H;1-18H;1-4H2.
What are the key properties of N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid?
N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid has a molecular weight of 837.67 g/mol, XLogP of 12.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid is sourced from PubChem (CID 158399925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).