[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

C94H70B2BrN7O4 — CID 160768690

IUPAC[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
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.OB(O)c1ccc(-c2nc3ccccc3nc2-c2ccc(B(O)O)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5ccccc5nc4-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H40N4.C20H16B2N2O4.C18H14BrN/c1-5-15-47(16-6-1)59(48-17-7-2-8-18-48)51-37-33-43(34-38-51)41-25-29-45(30-26-41)55-56(58-54-24-14-13-23-53(54)57-55)46-31-27-42(28-32-46)44-35-39-52(40-36-44)60(49-19-9-3-10-20-49)50-21-11-4-12-22-50;25-21(26)15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)22(27)28)24-18-4-2-1-3-17(18)23-19;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-40H;1-12,25-28H;1-14H
InChIKeyRZAINVUNRGICQF-UHFFFAOYSA-N
MW1463.17 g/mol
LogP21.48
Rot. Bonds17

About [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

[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 (PubChem CID 160768690) has the molecular formula C94H70B2BrN7O4 and a molecular weight of 1463.17 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160768690
Molecular FormulaC94H70B2BrN7O4
Molecular Weight1463.17 g/mol
Exact Mass1461.49
IUPAC Name[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
SMILESBrc1ccc(N(c2ccccc2)c2ccccc2)cc1.OB(O)c1ccc(-c2nc3ccccc3nc2-c2ccc(B(O)O)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5ccccc5nc4-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H40N4.C20H16B2N2O4.C18H14BrN/c1-5-15-47(16-6-1)59(48-17-7-2-8-18-48)51-37-33-43(34-38-51)41-25-29-45(30-26-41)55-56(58-54-24-14-13-23-53(54)57-55)46-31-27-42(28-32-46)44-35-39-52(40-36-44)60(49-19-9-3-10-20-49)50-21-11-4-12-22-50;25-21(26)15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)22(27)28)24-18-4-2-1-3-17(18)23-19;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-40H;1-12,25-28H;1-14H
InChIKeyRZAINVUNRGICQF-UHFFFAOYSA-N
XLogP21.48
TPSA142.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001463.17
LogP ≤ 521.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

4-phenyl-N-(4-phenylphenyl)-N-[4-[3-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]quinoxalin-2-yl]phenyl]aniline
CID 58370929
4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159554191
N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid
CID 158399925
N,3-diphenyl-N-[4-[4-[3-[4-[4-(N-(3-phenylphenyl)anilino)phenyl]phenyl]quinoxalin-2-yl]phenyl]phenyl]aniline
CID 59702508
[4-[4-(N-phenylanilino)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]boronic acid
CID 142746536
4-(4-bromophenyl)-N,N-diphenylaniline;ethane
CID 143813884
1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
CID 159137046
N-phenyl-4-[4-(N-[4-(3-phenylquinoxalin-2-yl)phenyl]anilino)phenyl]aniline
CID 70898532
N,N-diphenyl-4-[4-[3-[4-[4-(N-phenylanilino)-2-(4-phenylphenyl)phenyl]phenyl]quinoxalin-2-yl]phenyl]-3-(4-phenylphenyl)aniline
CID 59702515
4-[4-[2,6-bis[4-(N-phenylanilino)phenyl]-3-[4-[4-(N-phenylanilino)phenyl]phenyl]pyrazino[2,3-b]pyrazin-7-yl]phenyl]-N,N-diphenylaniline
CID 122679799
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Brc1ccc(N(c2ccccc2)c2ccccc2)cc1.OB(O)c1ccc(-c2nc3ccccc3nc2-c2ccc(B(O)O)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4nc5ccccc5nc4-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is RZAINVUNRGICQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N4.C20H16B2N2O4.C18H14BrN/c1-5-15-47(16-6-1)59(48-17-7-2-8-18-48)51-37-33-43(34-38-51)41-25-29-45(30-26-41)55-56(58-54-24-14-13-23-53(54)57-55)46-31-27-42(28-32-46)44-35-39-52(40-36-44)60(49-19-9-3-10-20-49)50-21-11-4-12-22-50;25-21(26)15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)22(27)28)24-18-4-2-1-3-17(18)23-19;19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-40H;1-12,25-28H;1-14H.
What are the key properties of [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?
[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 has a molecular weight of 1463.17 g/mol, XLogP of 21.48, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160768690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).