(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid

C24H15BO2S2 — CID 170529242

IUPAC(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
SMILESOB(O)c1cccc2sc3cc(-c4ccc5c(c4)sc4ccccc45)ccc3c12
InChIInChI=1S/C24H15BO2S2/c26-25(27)19-5-3-7-21-24(19)18-11-9-15(13-23(18)29-21)14-8-10-17-16-4-1-2-6-20(16)28-22(17)12-14/h1-13,26-27H
InChIKeyXNXGLFXWNHVGRD-UHFFFAOYSA-N
MW410.33 g/mol
LogP5.77
Rot. Bonds2

About (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid

(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid (PubChem CID 170529242) has the molecular formula C24H15BO2S2 and a molecular weight of 410.33 g/mol. Its IUPAC name is (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid.

Molecular Properties

Compound Name(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
PubChem CID170529242
Molecular FormulaC24H15BO2S2
Molecular Weight410.33 g/mol
Exact Mass410.06
IUPAC Name(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
SMILESOB(O)c1cccc2sc3cc(-c4ccc5c(c4)sc4ccccc45)ccc3c12
InChIInChI=1S/C24H15BO2S2/c26-25(27)19-5-3-7-21-24(19)18-11-9-15(13-23(18)29-21)14-8-10-17-16-4-1-2-6-20(16)28-22(17)12-14/h1-13,26-27H
InChIKeyXNXGLFXWNHVGRD-UHFFFAOYSA-N
XLogP5.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.33
LogP ≤ 55.77
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

(2-dibenzothiophen-3-ylphenyl)boronic acid
CID 142752826
benzene;[8-(9-methylcarbazol-3-yl)dibenzothiophen-1-yl]boronic acid
CID 163273098
6-[3-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426392
(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
CID 142752823
3-(3-iodophenyl)dibenzothiophene
CID 156570976
(3-borono-19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-7-yl)boronic acid
CID 88920166
(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid
CID 177294797
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-4-phenylaniline
CID 121261338
(7-phenyldibenzothiophen-2-yl)boronic acid
CID 141436106
N-[4-(3-dibenzothiophen-3-ylphenyl)phenyl]-N,4-diphenylaniline
CID 118186818
6-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426398
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646

Frequently Asked Questions

What is the IUPAC name of (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid?
The IUPAC name of (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid (CID 170529242) is (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid.
What is the SMILES notation for (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid?
The canonical SMILES for (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid is OB(O)c1cccc2sc3cc(-c4ccc5c(c4)sc4ccccc45)ccc3c12.
What is the InChIKey of (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid?
The InChIKey is XNXGLFXWNHVGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BO2S2/c26-25(27)19-5-3-7-21-24(19)18-11-9-15(13-23(18)29-21)14-8-10-17-16-4-1-2-6-20(16)28-22(17)12-14/h1-13,26-27H.
What are the key properties of (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid?
(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid has a molecular weight of 410.33 g/mol, XLogP of 5.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid is sourced from PubChem (CID 170529242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).