(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid

C26H16BNO2S — CID 171588909

IUPAC(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccc(B(O)O)c1-2
InChIInChI=1S/C26H16BNO2S/c28-15-16-12-13-17-21(14-16)26(20-8-5-9-22(25(17)20)27(29)30)18-6-1-3-10-23(18)31-24-11-4-2-7-19(24)26/h1-14,29-30H
InChIKeyCHMIZUKOSAMAKC-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.07
Rot. Bonds1

About (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid

(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid (PubChem CID 171588909) has the molecular formula C26H16BNO2S and a molecular weight of 417.30 g/mol. Its IUPAC name is (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid.

Molecular Properties

Compound Name(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
PubChem CID171588909
Molecular FormulaC26H16BNO2S
Molecular Weight417.30 g/mol
Exact Mass417.10
IUPAC Name(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccc(B(O)O)c1-2
InChIInChI=1S/C26H16BNO2S/c28-15-16-12-13-17-21(14-16)26(20-8-5-9-22(25(17)20)27(29)30)18-6-1-3-10-23(18)31-24-11-4-2-7-19(24)26/h1-14,29-30H
InChIKeyCHMIZUKOSAMAKC-UHFFFAOYSA-N
XLogP4.07
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.07
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

(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 167364646
9,9'-spirobi[fluorene]-4'-ylboronic acid
CID 71249292
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213
7-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 153452214
spiro[fluorene-9,9'-thioxanthene]-4'-ylboronic acid
CID 151126427
5-bromo-2-chlorospiro[fluorene-9,9'-thioxanthene];4-(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)benzonitrile;(4-cyanophenyl)boronic acid;4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-thioxanthene]-4-yl]benzonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159702515
4-(4-chlorospiro[fluorene-9,9'-thioxanthene]-4'-yl)benzonitrile
CID 139476897
[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid
CID 155767891
7-[1-[2-[(E)-cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]phenyl]ethenyl]spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146215768
7'-chloro-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 154935196
4-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362830
(9,9-diphenylfluoren-4-yl)boronic acid
CID 119081433

Frequently Asked Questions

What is the IUPAC name of (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid?
The IUPAC name of (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid (CID 171588909) is (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid.
What is the SMILES notation for (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid?
The canonical SMILES for (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid is N#Cc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccc(B(O)O)c1-2.
What is the InChIKey of (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid?
The InChIKey is CHMIZUKOSAMAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16BNO2S/c28-15-16-12-13-17-21(14-16)26(20-8-5-9-22(25(17)20)27(29)30)18-6-1-3-10-23(18)31-24-11-4-2-7-19(24)26/h1-14,29-30H.
What are the key properties of (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid?
(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid has a molecular weight of 417.30 g/mol, XLogP of 4.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid is sourced from PubChem (CID 171588909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).