(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid

C28H17BO2S — CID 59758410

IUPAC(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
SMILESOB(O)c1ccc2ccc3c(-c4cccc5c4sc4ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C28H17BO2S/c30-29(31)24-15-11-17-9-13-20-18(12-8-16-10-14-23(24)27(17)26(16)20)21-5-3-6-22-19-4-1-2-7-25(19)32-28(21)22/h1-15,30-31H
InChIKeyWHRNEWBOVFBTGK-UHFFFAOYSA-N
MW428.32 g/mol
LogP6.30
Rot. Bonds2

About (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid

(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid (PubChem CID 59758410) has the molecular formula C28H17BO2S and a molecular weight of 428.32 g/mol. Its IUPAC name is (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid.

Molecular Properties

Compound Name(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
PubChem CID59758410
Molecular FormulaC28H17BO2S
Molecular Weight428.32 g/mol
Exact Mass428.10
IUPAC Name(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
SMILESOB(O)c1ccc2ccc3c(-c4cccc5c4sc4ccccc45)ccc4ccc1c2c43
InChIInChI=1S/C28H17BO2S/c30-29(31)24-15-11-17-9-13-20-18(12-8-16-10-14-23(24)27(17)26(16)20)21-5-3-6-22-19-4-1-2-7-25(19)32-28(21)22/h1-15,30-31H
InChIKeyWHRNEWBOVFBTGK-UHFFFAOYSA-N
XLogP6.30
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.32
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-dibenzothiophen-4-ylpyren-1-yl)dibenzothiophene
CID 176846423
[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]boronic acid
CID 118992312
4-(8-dibenzothiophen-4-yl-10-pyren-4-ylanthracen-1-yl)dibenzothiophene
CID 155334507
(2-pyren-1-ylphenyl)boronic acid
CID 87586549
(3-dibenzothiophen-4-ylnaphthalen-1-yl)boronic acid;(4-dibenzothiophen-4-ylnaphthalen-1-yl)boronic acid;(5-dibenzothiophen-4-ylnaphthalen-1-yl)boronic acid;(3-dibenzothiophen-4-ylphenyl)boronic acid;(4-dibenzothiophen-4-ylphenyl)boronic acid;(3-dibenzothiophen-4-yl-5-phenylphenyl)boronic acid
CID 161372095
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
N-[6-bis(2,4,6-trimethylphenyl)boranylpyren-1-yl]-N-(2-phenylphenyl)dibenzothiophen-4-amine
CID 140727714
4-[10-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)anthracen-9-yl]dibenzothiophene
CID 155475534
2-dibenzothiophen-4-yl-4,6-dimethyl-1,3,5-triazine
CID 134472341
di(dibenzothiophen-4-yl)borinic acid
CID 73387203
1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
CID 157431022
2-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 164737126

Frequently Asked Questions

What is the IUPAC name of (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid?
The IUPAC name of (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid (CID 59758410) is (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid.
What is the SMILES notation for (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid?
The canonical SMILES for (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid is OB(O)c1ccc2ccc3c(-c4cccc5c4sc4ccccc45)ccc4ccc1c2c43.
What is the InChIKey of (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid?
The InChIKey is WHRNEWBOVFBTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BO2S/c30-29(31)24-15-11-17-9-13-20-18(12-8-16-10-14-23(24)27(17)26(16)20)21-5-3-6-22-19-4-1-2-7-25(19)32-28(21)22/h1-15,30-31H.
What are the key properties of (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid?
(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid has a molecular weight of 428.32 g/mol, XLogP of 6.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-dibenzothiophen-4-ylpyren-1-yl)boronic acid is sourced from PubChem (CID 59758410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).