tris(1-benzothiophen-2-yl)borane

C24H15BS3 — CID 102216523

IUPACtris(1-benzothiophen-2-yl)borane
SMILESc1ccc2sc(B(c3cc4ccccc4s3)c3cc4ccccc4s3)cc2c1
InChIInChI=1S/C24H15BS3/c1-4-10-19-16(7-1)13-22(26-19)25(23-14-17-8-2-5-11-20(17)27-23)24-15-18-9-3-6-12-21(18)28-24/h1-15H
InChIKeyDKGGRWFSEBYBRI-UHFFFAOYSA-N
MW410.40 g/mol
LogP5.85
Rot. Bonds3

About tris(1-benzothiophen-2-yl)borane

tris(1-benzothiophen-2-yl)borane (PubChem CID 102216523) has the molecular formula C24H15BS3 and a molecular weight of 410.40 g/mol. Its IUPAC name is tris(1-benzothiophen-2-yl)borane.

Molecular Properties

Compound Nametris(1-benzothiophen-2-yl)borane
PubChem CID102216523
Molecular FormulaC24H15BS3
Molecular Weight410.40 g/mol
Exact Mass410.04
IUPAC Nametris(1-benzothiophen-2-yl)borane
SMILESc1ccc2sc(B(c3cc4ccccc4s3)c3cc4ccccc4s3)cc2c1
InChIInChI=1S/C24H15BS3/c1-4-10-19-16(7-1)13-22(26-19)25(23-14-17-8-2-5-11-20(17)27-23)24-15-18-9-3-6-12-21(18)28-24/h1-15H
InChIKeyDKGGRWFSEBYBRI-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.40
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzothiophene;1-benzothiophen-2-ylboronic acid
CID 159856249
2,3-bis(1-benzothiophen-2-yl)cycloprop-2-en-1-one
CID 15515264
1-benzothiophen-2-amine;hydrochloride
CID 66906726
1-(1-benzothiophen-2-yl)-1-bromoethanol
CID 150482026
4-amino-3-(1-benzothiophen-2-yl)-3-methylbutanoic acid
CID 114911228
2-(2,3-dimethylbutan-2-yl)-1-benzothiophene
CID 23150201
3-(2-oxothiochromene-3-carbonyl)thiochromen-2-one
CID 67007318
N-methyl-1-benzothiophen-2-amine
CID 18186472
bis(1-benzothiophen-2-yl)methanone
CID 5330534
2-(fluoromethyl)-1-benzothiophene
CID 119085404
2,6-bis[2-(1-benzothiophen-2-yl)ethynyl]thieno[2,3-f][1]benzothiole
CID 58131911
2-buta-1,3-dienyl-1-benzothiophene
CID 150239976

Frequently Asked Questions

What is the IUPAC name of tris(1-benzothiophen-2-yl)borane?
The IUPAC name of tris(1-benzothiophen-2-yl)borane (CID 102216523) is tris(1-benzothiophen-2-yl)borane.
What is the SMILES notation for tris(1-benzothiophen-2-yl)borane?
The canonical SMILES for tris(1-benzothiophen-2-yl)borane is c1ccc2sc(B(c3cc4ccccc4s3)c3cc4ccccc4s3)cc2c1.
What is the InChIKey of tris(1-benzothiophen-2-yl)borane?
The InChIKey is DKGGRWFSEBYBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BS3/c1-4-10-19-16(7-1)13-22(26-19)25(23-14-17-8-2-5-11-20(17)27-23)24-15-18-9-3-6-12-21(18)28-24/h1-15H.
What are the key properties of tris(1-benzothiophen-2-yl)borane?
tris(1-benzothiophen-2-yl)borane has a molecular weight of 410.40 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-benzothiophen-2-yl)borane is sourced from PubChem (CID 102216523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).