(9,10-dibromoanthracen-1-yl)oxyboronic acid

C14H9BBr2O3 — CID 174867907

IUPAC(9,10-dibromoanthracen-1-yl)oxyboronic acid
SMILESOB(O)Oc1cccc2c(Br)c3ccccc3c(Br)c12
InChIInChI=1S/C14H9BBr2O3/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)20-15(18)19/h1-7,18-19H
InChIKeyPZUZOIYWTPPDST-UHFFFAOYSA-N
MW395.84 g/mol
LogP3.87
Rot. Bonds2

About (9,10-dibromoanthracen-1-yl)oxyboronic acid

(9,10-dibromoanthracen-1-yl)oxyboronic acid (PubChem CID 174867907) has the molecular formula C14H9BBr2O3 and a molecular weight of 395.84 g/mol. Its IUPAC name is (9,10-dibromoanthracen-1-yl)oxyboronic acid.

Molecular Properties

Compound Name(9,10-dibromoanthracen-1-yl)oxyboronic acid
PubChem CID174867907
Molecular FormulaC14H9BBr2O3
Molecular Weight395.84 g/mol
Exact Mass393.90
IUPAC Name(9,10-dibromoanthracen-1-yl)oxyboronic acid
SMILESOB(O)Oc1cccc2c(Br)c3ccccc3c(Br)c12
InChIInChI=1S/C14H9BBr2O3/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)20-15(18)19/h1-7,18-19H
InChIKeyPZUZOIYWTPPDST-UHFFFAOYSA-N
XLogP3.87
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.84
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,9,10-tribromoanthracene
CID 151469472
[2-boronooxy-3-(hydroxymethyl)phenoxy]boronic acid
CID 23452034
(2-fluorophenoxy)boronic acid
CID 22237831
21-bromohexacyclo[12.11.1.02,7.08,13.015,20.022,26]hexacosa-1(25),2,4,6,8,10,12,14(26),15,17,19,21,23-tridecaene
CID 170265949
(8-ethylnaphthalen-1-yl)oxyboronic acid
CID 175971110
(2-methylsulfanylphenoxy)boronic acid
CID 18373948
(3-methylnaphthalen-1-yl)oxyboronic acid
CID 150524774
(7,7-dimethylbenzo[a]phenalen-3-yl)oxyboronic acid
CID 175755674
[3-(10-phenylanthracen-9-yl)phenoxy]boronic acid
CID 142728321
bis(9H-carbazol-1-yloxy)borinic acid
CID 175014324
[2-hydroxy-3-(trifluoromethoxy)phenoxy]boronic acid
CID 172837844
[2-(2,3,4,5,6-pentafluorophenyl)phenoxy]boronic acid
CID 158830184

Frequently Asked Questions

What is the IUPAC name of (9,10-dibromoanthracen-1-yl)oxyboronic acid?
The IUPAC name of (9,10-dibromoanthracen-1-yl)oxyboronic acid (CID 174867907) is (9,10-dibromoanthracen-1-yl)oxyboronic acid.
What is the SMILES notation for (9,10-dibromoanthracen-1-yl)oxyboronic acid?
The canonical SMILES for (9,10-dibromoanthracen-1-yl)oxyboronic acid is OB(O)Oc1cccc2c(Br)c3ccccc3c(Br)c12.
What is the InChIKey of (9,10-dibromoanthracen-1-yl)oxyboronic acid?
The InChIKey is PZUZOIYWTPPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BBr2O3/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)20-15(18)19/h1-7,18-19H.
What are the key properties of (9,10-dibromoanthracen-1-yl)oxyboronic acid?
(9,10-dibromoanthracen-1-yl)oxyboronic acid has a molecular weight of 395.84 g/mol, XLogP of 3.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9,10-dibromoanthracen-1-yl)oxyboronic acid is sourced from PubChem (CID 174867907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).