[11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid

C20H11BN2O2 — CID 164575374

IUPAC[11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid
SMILESN#CC(C#N)=C1c2cc(B(O)O)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C20H11BN2O2/c22-10-14(11-23)20-18-8-13-4-2-1-3-12(13)7-17(18)16-6-5-15(21(24)25)9-19(16)20/h1-9,24-25H
InChIKeyOXIZPKDOKZOYEZ-UHFFFAOYSA-N
MW322.13 g/mol
LogP2.35
Rot. Bonds1

About [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid

[11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid (PubChem CID 164575374) has the molecular formula C20H11BN2O2 and a molecular weight of 322.13 g/mol. Its IUPAC name is [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid.

Molecular Properties

Compound Name[11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid
PubChem CID164575374
Molecular FormulaC20H11BN2O2
Molecular Weight322.13 g/mol
Exact Mass322.09
IUPAC Name[11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid
SMILESN#CC(C#N)=C1c2cc(B(O)O)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C20H11BN2O2/c22-10-14(11-23)20-18-8-13-4-2-1-3-12(13)7-17(18)16-6-5-15(21(24)25)9-19(16)20/h1-9,24-25H
InChIKeyOXIZPKDOKZOYEZ-UHFFFAOYSA-N
XLogP2.35
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid?
The IUPAC name of [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid (CID 164575374) is [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid.
What is the SMILES notation for [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid?
The canonical SMILES for [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid is N#CC(C#N)=C1c2cc(B(O)O)ccc2-c2cc3ccccc3cc21.
What is the InChIKey of [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid?
The InChIKey is OXIZPKDOKZOYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BN2O2/c22-10-14(11-23)20-18-8-13-4-2-1-3-12(13)7-17(18)16-6-5-15(21(24)25)9-19(16)20/h1-9,24-25H.
What are the key properties of [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid?
[11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid has a molecular weight of 322.13 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [11-(dicyanomethylidene)benzo[b]fluoren-2-yl]boronic acid is sourced from PubChem (CID 164575374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).