spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid

C25H17BO2S — CID 151126427

IUPACspiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid
SMILESOB(O)c1cccc2c1Sc1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C25H17BO2S/c27-26(28)22-14-7-13-21-24(22)29-23-15-6-5-12-20(23)25(21)18-10-3-1-8-16(18)17-9-2-4-11-19(17)25/h1-15,27-28H
InChIKeyMTHFANMIEZCVRF-UHFFFAOYSA-N
MW392.29 g/mol
LogP4.19
Rot. Bonds1

About spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid

spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid (PubChem CID 151126427) has the molecular formula C25H17BO2S and a molecular weight of 392.29 g/mol. Its IUPAC name is spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid.

Molecular Properties

Compound Namespiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid
PubChem CID151126427
Molecular FormulaC25H17BO2S
Molecular Weight392.29 g/mol
Exact Mass392.10
IUPAC Namespiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid
SMILESOB(O)c1cccc2c1Sc1ccccc1C21c2ccccc2-c2ccccc21
InChIInChI=1S/C25H17BO2S/c27-26(28)22-14-7-13-21-24(22)29-23-15-6-5-12-20(23)25(21)18-10-3-1-8-16(18)17-9-2-4-11-19(17)25/h1-15,27-28H
InChIKeyMTHFANMIEZCVRF-UHFFFAOYSA-N
XLogP4.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 54.19
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

(9,9-dimethylthioxanthen-4-yl)boronic acid
CID 123294352
9,9'-spirobi[fluorene]-4'-ylboronic acid
CID 71249292
(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 167364646
4',5'-diphenyl-9,9'-spirobi[thioxanthene]
CID 118698141
8-spiro[fluorene-9,9'-thioxanthene]-4'-ylquinoline
CID 153486712
2-phenyl-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 153049310
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)-1,3,5-triazine
CID 142469864
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 171588909
spiro[fluorene-9,9'-thioxanthene];spiro[fluorene-9,9'-xanthene]
CID 159396129
1'-bromospiro[fluorene-9,9'-thioxanthene]
CID 175709351
2,4-diphenyl-6-[3-(4-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 146326981

Frequently Asked Questions

What is the IUPAC name of spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid?
The IUPAC name of spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid (CID 151126427) is spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid.
What is the SMILES notation for spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid?
The canonical SMILES for spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid is OB(O)c1cccc2c1Sc1ccccc1C21c2ccccc2-c2ccccc21.
What is the InChIKey of spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid?
The InChIKey is MTHFANMIEZCVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BO2S/c27-26(28)22-14-7-13-21-24(22)29-23-15-6-5-12-20(23)25(21)18-10-3-1-8-16(18)17-9-2-4-11-19(17)25/h1-15,27-28H.
What are the key properties of spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid?
spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid has a molecular weight of 392.29 g/mol, XLogP of 4.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid is sourced from PubChem (CID 151126427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).