[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid

C36H22BNO3 — CID 155767891

IUPAC[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(-c3c(B(O)O)ccc4ccccc34)ccc1-2
InChIInChI=1S/C36H22BNO3/c38-21-22-13-16-26-27-17-14-24(35-25-8-2-1-7-23(25)15-18-32(35)37(39)40)20-31(27)36(30(26)19-22)28-9-3-5-11-33(28)41-34-12-6-4-10-29(34)36/h1-20,39-40H
InChIKeyGVSHACWYGQMTKN-UHFFFAOYSA-N
MW527.39 g/mol
LogP6.53
Rot. Bonds2

About [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid

[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid (PubChem CID 155767891) has the molecular formula C36H22BNO3 and a molecular weight of 527.39 g/mol. Its IUPAC name is [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid.

Molecular Properties

Compound Name[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid
PubChem CID155767891
Molecular FormulaC36H22BNO3
Molecular Weight527.39 g/mol
Exact Mass527.17
IUPAC Name[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(-c3c(B(O)O)ccc4ccccc34)ccc1-2
InChIInChI=1S/C36H22BNO3/c38-21-22-13-16-26-27-17-14-24(35-25-8-2-1-7-23(25)15-18-32(35)37(39)40)20-31(27)36(30(26)19-22)28-9-3-5-11-33(28)41-34-12-6-4-10-29(34)36/h1-20,39-40H
InChIKeyGVSHACWYGQMTKN-UHFFFAOYSA-N
XLogP6.53
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.39
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 146215858
7-chlorospiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 139034721
7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 90194777
7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 129024136
7-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 147845671
2-spiro[benzo[c]fluorene-7,9'-fluorene]-4'-ylspiro[fluorene-9,9'-xanthene]
CID 177126728
4,6-diphenyl-2-(2-spiro[fluorene-9,9'-xanthene]-2'-ylnaphthalen-1-yl)pyrimidine
CID 137388304
4,6-diphenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylnaphthalen-1-yl)pyrimidine
CID 130379318
4-[2'-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 146913231
(7-cyanospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 171588909
9,9-diphenyl-1-spiro[benzo[c]fluorene-7,9'-fluorene]-2'-ylxanthene
CID 170017292
3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphthalen-1-yl]benzonitrile;5-methyl-2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)pyrimidine;5-methyl-2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)pyrimidine
CID 159092205

Frequently Asked Questions

What is the IUPAC name of [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid?
The IUPAC name of [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid (CID 155767891) is [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid.
What is the SMILES notation for [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid?
The canonical SMILES for [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid is N#Cc1ccc2c(c1)C1(c3ccccc3Oc3ccccc31)c1cc(-c3c(B(O)O)ccc4ccccc34)ccc1-2.
What is the InChIKey of [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid?
The InChIKey is GVSHACWYGQMTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BNO3/c38-21-22-13-16-26-27-17-14-24(35-25-8-2-1-7-23(25)15-18-32(35)37(39)40)20-31(27)36(30(26)19-22)28-9-3-5-11-33(28)41-34-12-6-4-10-29(34)36/h1-20,39-40H.
What are the key properties of [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid?
[1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid has a molecular weight of 527.39 g/mol, XLogP of 6.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-cyanospiro[fluorene-9,9'-xanthene]-2-yl)naphthalen-2-yl]boronic acid is sourced from PubChem (CID 155767891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).