(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid

C22H15BO2S — CID 177294797

IUPAC(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid
SMILESOB(O)c1cc2c3ccc(-c4ccccc4)cc3sc2c2ccccc12
InChIInChI=1S/C22H15BO2S/c24-23(25)20-13-19-17-11-10-15(14-6-2-1-3-7-14)12-21(17)26-22(19)18-9-5-4-8-16(18)20/h1-13,24-25H
InChIKeyIPNYUVIFCFNGKT-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.55
Rot. Bonds2

About (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid

(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid (PubChem CID 177294797) has the molecular formula C22H15BO2S and a molecular weight of 354.24 g/mol. Its IUPAC name is (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid.

Molecular Properties

Compound Name(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid
PubChem CID177294797
Molecular FormulaC22H15BO2S
Molecular Weight354.24 g/mol
Exact Mass354.09
IUPAC Name(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid
SMILESOB(O)c1cc2c3ccc(-c4ccccc4)cc3sc2c2ccccc12
InChIInChI=1S/C22H15BO2S/c24-23(25)20-13-19-17-11-10-15(14-6-2-1-3-7-14)12-21(17)26-22(19)18-9-5-4-8-16(18)20/h1-13,24-25H
InChIKeyIPNYUVIFCFNGKT-UHFFFAOYSA-N
XLogP4.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8,22-diphenyl-5,19-dithiaheptacyclo[15.11.0.03,15.04,12.06,11.018,26.020,25]octacosa-1,3(15),4(12),6(11),7,9,13,16,18(26),20(25),21,23,27-tridecaene
CID 132594863
(7-phenyldibenzothiophen-2-yl)boronic acid
CID 141436106
6-phenyl-3,11,19-trithiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 118374098
(7-dibenzothiophen-3-yldibenzothiophen-1-yl)boronic acid
CID 170529242
6,18-diphenyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135242841
(2-dibenzothiophen-3-ylphenyl)boronic acid
CID 142752826
7-phenyl-N,N-bis[4-(3-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167397690
11,12-dimethoxy-6,17-bis(4-phenylphenyl)-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4(9),5,7,10,12,14(19),15,17-nonaene
CID 164933466
2-[4-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155377434
9-(8-dibenzothiophen-3-yldibenzothiophen-4-yl)-3-phenylcarbazole
CID 147466855
2-naphthalen-2-yl-4-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzothiol-5-yl)-6-phenyl-1,3,5-triazine
CID 171757171
3-tert-butyl-7-phenyldibenzothiophene
CID 138708120

Frequently Asked Questions

What is the IUPAC name of (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid?
The IUPAC name of (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid (CID 177294797) is (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid.
What is the SMILES notation for (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid?
The canonical SMILES for (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid is OB(O)c1cc2c3ccc(-c4ccccc4)cc3sc2c2ccccc12.
What is the InChIKey of (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid?
The InChIKey is IPNYUVIFCFNGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BO2S/c24-23(25)20-13-19-17-11-10-15(14-6-2-1-3-7-14)12-21(17)26-22(19)18-9-5-4-8-16(18)20/h1-13,24-25H.
What are the key properties of (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid?
(9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid has a molecular weight of 354.24 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-phenylnaphtho[1,2-b][1]benzothiol-5-yl)boronic acid is sourced from PubChem (CID 177294797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).