[4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid

C30H22BNO2S — CID 170776675

IUPAC[4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C30H22BNO2S/c33-31(34)23-13-15-24(16-14-23)32(25-10-6-9-22(19-25)21-7-2-1-3-8-21)26-17-18-30-28(20-26)27-11-4-5-12-29(27)35-30/h1-20,33-34H
InChIKeyYYVRPCFCFLGQMG-UHFFFAOYSA-N
MW471.39 g/mol
LogP6.87
Rot. Bonds5

About [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid

[4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid (PubChem CID 170776675) has the molecular formula C30H22BNO2S and a molecular weight of 471.39 g/mol. Its IUPAC name is [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid
PubChem CID170776675
Molecular FormulaC30H22BNO2S
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC Name[4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3sc4ccccc4c3c2)cc1
InChIInChI=1S/C30H22BNO2S/c33-31(34)23-13-15-24(16-14-23)32(25-10-6-9-22(19-25)21-7-2-1-3-8-21)26-17-18-30-28(20-26)27-11-4-5-12-29(27)35-30/h1-20,33-34H
InChIKeyYYVRPCFCFLGQMG-UHFFFAOYSA-N
XLogP6.87
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-(3-phenylphenyl)-N-triphenylen-2-yldibenzothiophen-2-amine
CID 118214718
N,N-bis(4-phenylphenyl)dibenzothiophen-2-amine;4-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]aniline
CID 157402984
N,8-di(dibenzothiophen-2-yl)-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 139552059
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 131979910
[4-[4-(4-phenyl-N-(3-phenylphenyl)anilino)phenyl]phenyl]boronic acid
CID 171410445
N-[3-(8-phenyldibenzothiophen-2-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 121296596
8-dibenzothiophen-3-yl-N-phenyl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90076252
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118640902
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261318

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid?
The IUPAC name of [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid (CID 170776675) is [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid.
What is the SMILES notation for [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid?
The canonical SMILES for [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid is OB(O)c1ccc(N(c2cccc(-c3ccccc3)c2)c2ccc3sc4ccccc4c3c2)cc1.
What is the InChIKey of [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid?
The InChIKey is YYVRPCFCFLGQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BNO2S/c33-31(34)23-13-15-24(16-14-23)32(25-10-6-9-22(19-25)21-7-2-1-3-8-21)26-17-18-30-28(20-26)27-11-4-5-12-29(27)35-30/h1-20,33-34H.
What are the key properties of [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid?
[4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid has a molecular weight of 471.39 g/mol, XLogP of 6.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid is sourced from PubChem (CID 170776675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).