2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde

C66H48BBrN2O6 — CID 158252401

IUPAC2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
SMILESO=Cc1ccc2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1.O=Cc1ccc2cc(-c3ccc(Br)cc3)oc2c1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H23NO2.C18H16BNO2.C15H9BrO2/c35-23-24-11-12-28-22-33(36-32(28)21-24)27-15-13-25(14-16-27)26-17-19-31(20-18-26)34(29-7-3-1-4-8-29)30-9-5-2-6-10-30;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;16-13-5-3-11(4-6-13)15-8-12-2-1-10(9-17)7-14(12)18-15/h1-23H;1-14,21-22H;1-9H
InChIKeyGGWKEYRQYGWHCV-UHFFFAOYSA-N
MW1055.83 g/mol
LogP16.56
Rot. Bonds12

About 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde

2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde (PubChem CID 158252401) has the molecular formula C66H48BBrN2O6 and a molecular weight of 1055.83 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
PubChem CID158252401
Molecular FormulaC66H48BBrN2O6
Molecular Weight1055.83 g/mol
Exact Mass1054.28
IUPAC Name2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
SMILESO=Cc1ccc2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1.O=Cc1ccc2cc(-c3ccc(Br)cc3)oc2c1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H23NO2.C18H16BNO2.C15H9BrO2/c35-23-24-11-12-28-22-33(36-32(28)21-24)27-15-13-25(14-16-27)26-17-19-31(20-18-26)34(29-7-3-1-4-8-29)30-9-5-2-6-10-30;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;16-13-5-3-11(4-6-13)15-8-12-2-1-10(9-17)7-14(12)18-15/h1-23H;1-14,21-22H;1-9H
InChIKeyGGWKEYRQYGWHCV-UHFFFAOYSA-N
XLogP16.56
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.83
LogP ≤ 516.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(N-phenylanilino)-1-benzofuran-2-yl]benzaldehyde
CID 129115838
2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde
CID 159083533
2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1-benzofuran-6-carbaldehyde
CID 147855025
2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
CID 161332351
2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile
CID 162074899
4-[4-(1-benzofuran-2-yl)phenyl]-N-[4-[4-(1-benzofuran-2-yl)phenyl]phenyl]-N-phenylaniline
CID 164744662
(Z)-2-(methyliminomethyl)-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-en-1-ol
CID 153392928
4-(1-benzofuran-2-yl)-N,N-diphenylaniline
CID 139080403
[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-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159554191
2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde
CID 129115921

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde?
The IUPAC name of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde (CID 158252401) is 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde.
What is the SMILES notation for 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde?
The canonical SMILES for 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde is O=Cc1ccc2cc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)oc2c1.O=Cc1ccc2cc(-c3ccc(Br)cc3)oc2c1.OB(O)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde?
The InChIKey is GGWKEYRQYGWHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23NO2.C18H16BNO2.C15H9BrO2/c35-23-24-11-12-28-22-33(36-32(28)21-24)27-15-13-25(14-16-27)26-17-19-31(20-18-26)34(29-7-3-1-4-8-29)30-9-5-2-6-10-30;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;16-13-5-3-11(4-6-13)15-8-12-2-1-10(9-17)7-14(12)18-15/h1-23H;1-14,21-22H;1-9H.
What are the key properties of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde?
2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde has a molecular weight of 1055.83 g/mol, XLogP of 16.56, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde is sourced from PubChem (CID 158252401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).