[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid

C24H20BNO2S — CID 144888469

IUPAC[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
SMILESOB(O)C1=CCC(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)C=C1
InChIInChI=1S/C24H20BNO2S/c27-25(28)17-10-12-19(13-11-17)26(18-6-2-1-3-7-18)20-14-15-24-22(16-20)21-8-4-5-9-23(21)29-24/h1-12,14-16,19,27-28H,13H2
InChIKeyNRZNDCRMPGFUHI-UHFFFAOYSA-N
MW397.31 g/mol
LogP5.46
Rot. Bonds4

About [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid

[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid (PubChem CID 144888469) has the molecular formula C24H20BNO2S and a molecular weight of 397.31 g/mol. Its IUPAC name is [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid.

Molecular Properties

Compound Name[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
PubChem CID144888469
Molecular FormulaC24H20BNO2S
Molecular Weight397.31 g/mol
Exact Mass397.13
IUPAC Name[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
SMILESOB(O)C1=CCC(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)C=C1
InChIInChI=1S/C24H20BNO2S/c27-25(28)17-10-12-19(13-11-17)26(18-6-2-1-3-7-18)20-14-15-24-22(16-20)21-8-4-5-9-23(21)29-24/h1-12,14-16,19,27-28H,13H2
InChIKeyNRZNDCRMPGFUHI-UHFFFAOYSA-N
XLogP5.46
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.31
LogP ≤ 55.46
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

[4-(N-(4-methylcyclohexa-1,5-dien-1-yl)-4-phenylanilino)cyclohexa-1,5-dien-1-yl]boronic acid
CID 143813870
2-N-cyclohexa-2,4-dien-1-yl-7-N-naphtho[2,1-b][1]benzothiol-5-yl-2-N,7-N-diphenyldibenzothiophene-2,7-diamine
CID 154955338
[4-(N-dibenzothiophen-2-yl-3-phenylanilino)phenyl]boronic acid
CID 170776675
N-cyclohexa-2,4-dien-1-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]dibenzothiophen-2-amine
CID 174085540
2-N,7-N-di(dibenzothiophen-2-yl)-7-N-dibenzothiophen-3-yl-2-N-phenyldibenzothiophene-2,7-diamine
CID 130327123
1-N,8-N-di(dibenzothiophen-2-yl)-2-methyl-1-N,8-N-diphenyl-1,2-dihydrodibenzothiophene-1,8-diamine
CID 154955097
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-2-ylcarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 170131651
7-N-dibenzothiophen-2-yl-2-N,2-N,7-N-triphenylthianthrene-2,7-diamine
CID 161333669
3-dibenzothiophen-4-yl-N-(4-naphtho[2,1-b][1]benzofuran-3-ylcyclohexa-2,4-dien-1-yl)-N-(4-phenylphenyl)aniline
CID 170135768
2-N,8-N-diphenyl-2-N,8-N-bis(4-phenylphenyl)-2,3-dihydrodibenzothiophene-2,8-diamine
CID 155028303
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 90350979
N-(4-dibenzofuran-1-ylcyclohexa-2,4-dien-1-yl)-N-(4-dibenzothiophen-3-ylphenyl)-9-phenylcarbazol-2-amine
CID 168814664

Frequently Asked Questions

What is the IUPAC name of [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid?
The IUPAC name of [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid (CID 144888469) is [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid.
What is the SMILES notation for [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid?
The canonical SMILES for [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid is OB(O)C1=CCC(N(c2ccccc2)c2ccc3sc4ccccc4c3c2)C=C1.
What is the InChIKey of [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid?
The InChIKey is NRZNDCRMPGFUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BNO2S/c27-25(28)17-10-12-19(13-11-17)26(18-6-2-1-3-7-18)20-14-15-24-22(16-20)21-8-4-5-9-23(21)29-24/h1-12,14-16,19,27-28H,13H2.
What are the key properties of [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid?
[4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid has a molecular weight of 397.31 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-dibenzothiophen-2-ylanilino)cyclohexa-1,5-dien-1-yl]boronic acid is sourced from PubChem (CID 144888469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).