4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline

C60H50BBrN4O2 — CID 159554191

IUPAC4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
SMILESBrc1ccc(Nc2ccccc2)cc1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C30H24N2.C18H16BNO2.C12H10BrN/c1-4-10-26(11-5-1)31-27-20-16-24(17-21-27)25-18-22-30(23-19-25)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-23,31H;1-14,21-22H;1-9,14H
InChIKeyMFUACJGYWXDWAO-UHFFFAOYSA-N
MW949.80 g/mol
LogP15.60
Rot. Bonds12

About 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline

4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline (PubChem CID 159554191) has the molecular formula C60H50BBrN4O2 and a molecular weight of 949.80 g/mol. Its IUPAC name is 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline.

Molecular Properties

Compound Name4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
PubChem CID159554191
Molecular FormulaC60H50BBrN4O2
Molecular Weight949.80 g/mol
Exact Mass948.32
IUPAC Name4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
SMILESBrc1ccc(Nc2ccccc2)cc1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C30H24N2.C18H16BNO2.C12H10BrN/c1-4-10-26(11-5-1)31-27-20-16-24(17-21-27)25-18-22-30(23-19-25)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-23,31H;1-14,21-22H;1-9,14H
InChIKeyMFUACJGYWXDWAO-UHFFFAOYSA-N
XLogP15.60
TPSA71.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.80
LogP ≤ 515.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159104775
4-N-[4-(4-anilinophenyl)phenyl]-1-N,1-N,4-N-triphenylbenzene-1,4-diamine
CID 127255463
[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
N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid
CID 158399925
[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
CID 142746536
2,3-bis(4-bromophenyl)pyrazine;4-phenyl-N-(4-phenylphenyl)aniline;4-phenyl-N-(4-phenylphenyl)-N-[4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]pyrazin-2-yl]phenyl]aniline
CID 158301345
4-(4-bromophenyl)-N,N-diphenylaniline;ethane
CID 143813884
1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
CID 159137046
1-bromo-4-phenylbenzene;3-N,3-N-diphenylbenzene-1,3-diamine;3-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 161449790
[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
ethane;1-N,4-N,4-N-triphenylbenzene-1,4-diamine
CID 91177685

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline?
The IUPAC name of 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline (CID 159554191) is 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline.
What is the SMILES notation for 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline?
The canonical SMILES for 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline is Brc1ccc(Nc2ccccc2)cc1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.c1ccc(Nc2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline?
The InChIKey is MFUACJGYWXDWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2.C18H16BNO2.C12H10BrN/c1-4-10-26(11-5-1)31-27-20-16-24(17-21-27)25-18-22-30(23-19-25)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;21-19(22)15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-23,31H;1-14,21-22H;1-9,14H.
What are the key properties of 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline?
4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline has a molecular weight of 949.80 g/mol, XLogP of 15.60, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline is sourced from PubChem (CID 159554191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).