acridine;(4-iodophenyl)boronic acid

C19H15BINO2 — CID 139147526

IUPACacridine;(4-iodophenyl)boronic acid
SMILESOB(O)c1ccc(I)cc1.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C13H9N.C6H6BIO2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;8-6-3-1-5(2-4-6)7(9)10/h1-9H;1-4,9-10H
InChIKeyVLNDJLUTSUEESM-UHFFFAOYSA-N
MW427.05 g/mol
LogP3.36
Rot. Bonds1

About acridine;(4-iodophenyl)boronic acid

acridine;(4-iodophenyl)boronic acid (PubChem CID 139147526) has the molecular formula C19H15BINO2 and a molecular weight of 427.05 g/mol. Its IUPAC name is acridine;(4-iodophenyl)boronic acid.

Molecular Properties

Compound Nameacridine;(4-iodophenyl)boronic acid
PubChem CID139147526
Molecular FormulaC19H15BINO2
Molecular Weight427.05 g/mol
Exact Mass427.02
IUPAC Nameacridine;(4-iodophenyl)boronic acid
SMILESOB(O)c1ccc(I)cc1.c1ccc2nc3ccccc3cc2c1
InChIInChI=1S/C13H9N.C6H6BIO2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;8-6-3-1-5(2-4-6)7(9)10/h1-9H;1-4,9-10H
InChIKeyVLNDJLUTSUEESM-UHFFFAOYSA-N
XLogP3.36
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.05
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

acridine
CID 21226281
(4-iodophenyl)boronic acid;molecular hydrogen
CID 160500107
acridine;iron
CID 158030240
acridine;sulfane
CID 159134653
acridine;methane
CID 21324126
acridine;dihydrate
CID 172843020
acridine;argon
CID 157415582
acridine;ethane
CID 123684759
acridin-4-ylboronic acid
CID 158530162
benzo[b]acridine
CID 6451416
3,6-diiodoacridine
CID 634773
ethane;phenylboronic acid
CID 54560949

Frequently Asked Questions

What is the IUPAC name of acridine;(4-iodophenyl)boronic acid?
The IUPAC name of acridine;(4-iodophenyl)boronic acid (CID 139147526) is acridine;(4-iodophenyl)boronic acid.
What is the SMILES notation for acridine;(4-iodophenyl)boronic acid?
The canonical SMILES for acridine;(4-iodophenyl)boronic acid is OB(O)c1ccc(I)cc1.c1ccc2nc3ccccc3cc2c1.
What is the InChIKey of acridine;(4-iodophenyl)boronic acid?
The InChIKey is VLNDJLUTSUEESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N.C6H6BIO2/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12;8-6-3-1-5(2-4-6)7(9)10/h1-9H;1-4,9-10H.
What are the key properties of acridine;(4-iodophenyl)boronic acid?
acridine;(4-iodophenyl)boronic acid has a molecular weight of 427.05 g/mol, XLogP of 3.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acridine;(4-iodophenyl)boronic acid is sourced from PubChem (CID 139147526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).