(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid

C22H15BO2S — CID 142752822

IUPAC(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid
SMILESOB(O)c1cccc(-c2cccc3sc4cc5ccccc5cc4c23)c1
InChIInChI=1S/C22H15BO2S/c24-23(25)17-8-3-7-16(11-17)18-9-4-10-20-22(18)19-12-14-5-1-2-6-15(14)13-21(19)26-20/h1-13,24-25H
InChIKeyTVYJXBFNMRUZOD-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.55
Rot. Bonds2

About (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid

(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid (PubChem CID 142752822) has the molecular formula C22H15BO2S and a molecular weight of 354.24 g/mol. Its IUPAC name is (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid.

Molecular Properties

Compound Name(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid
PubChem CID142752822
Molecular FormulaC22H15BO2S
Molecular Weight354.24 g/mol
Exact Mass354.09
IUPAC Name(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid
SMILESOB(O)c1cccc(-c2cccc3sc4cc5ccccc5cc4c23)c1
InChIInChI=1S/C22H15BO2S/c24-23(25)17-8-3-7-16(11-17)18-9-4-10-20-22(18)19-12-14-5-1-2-6-15(14)13-21(19)26-20/h1-13,24-25H
InChIKeyTVYJXBFNMRUZOD-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

2-[3-[3-(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)phenyl]phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 142294258
[3-[2-(2-phenylphenyl)phenyl]phenyl]boronic acid
CID 69442046
1-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 164779526
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
(3-naphtho[2,1-b][1]benzothiol-2-ylphenyl)boronic acid
CID 142752823
1-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzothiole
CID 176777531
N-(13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-yl)-N-(4-phenylphenyl)-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19,21,23,25,27-tridecaen-8-amine
CID 149367038
2-[3-(4-naphthalen-2-ylphenyl)phenyl]-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 169053871
2,4-diphenyl-6-[3-(11-thiahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)phenyl]-1,3,5-triazine
CID 166848406
3-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15,17,19-decaen-5-yl)isoquinoline
CID 154600565
N-(3-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)naphtho[2,3-b][1]benzothiol-1-amine
CID 169007475
N-(9-phenyldibenzothiophen-2-yl)-N-(4-phenylphenyl)-5H-benzo[b]carbazol-2-amine
CID 169302985

Frequently Asked Questions

What is the IUPAC name of (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid?
The IUPAC name of (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid (CID 142752822) is (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid.
What is the SMILES notation for (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid?
The canonical SMILES for (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid is OB(O)c1cccc(-c2cccc3sc4cc5ccccc5cc4c23)c1.
What is the InChIKey of (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid?
The InChIKey is TVYJXBFNMRUZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BO2S/c24-23(25)17-8-3-7-16(11-17)18-9-4-10-20-22(18)19-12-14-5-1-2-6-15(14)13-21(19)26-20/h1-13,24-25H.
What are the key properties of (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid?
(3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)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 (3-naphtho[2,3-b][1]benzothiol-1-ylphenyl)boronic acid is sourced from PubChem (CID 142752822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).