benzo[a]oxanthren-10-ylboronic acid;ethane

C20H23BO4 — CID 142294193

IUPACbenzo[a]oxanthren-10-ylboronic acid;ethane
SMILESCC.CC.OB(O)c1ccc2c(c1)Oc1c(ccc3ccccc13)O2
InChIInChI=1S/C16H11BO4.2C2H6/c18-17(19)11-6-8-13-15(9-11)21-16-12-4-2-1-3-10(12)5-7-14(16)20-13;2*1-2/h1-9,18-19H;2*1-2H3
InChIKeyXQXWOTROPZJSAC-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.47
Rot. Bonds1

About benzo[a]oxanthren-10-ylboronic acid;ethane

benzo[a]oxanthren-10-ylboronic acid;ethane (PubChem CID 142294193) has the molecular formula C20H23BO4 and a molecular weight of 338.21 g/mol. Its IUPAC name is benzo[a]oxanthren-10-ylboronic acid;ethane.

Molecular Properties

Compound Namebenzo[a]oxanthren-10-ylboronic acid;ethane
PubChem CID142294193
Molecular FormulaC20H23BO4
Molecular Weight338.21 g/mol
Exact Mass338.17
IUPAC Namebenzo[a]oxanthren-10-ylboronic acid;ethane
SMILESCC.CC.OB(O)c1ccc2c(c1)Oc1c(ccc3ccccc13)O2
InChIInChI=1S/C16H11BO4.2C2H6/c18-17(19)11-6-8-13-15(9-11)21-16-12-4-2-1-3-10(12)5-7-14(16)20-13;2*1-2/h1-9,18-19H;2*1-2H3
InChIKeyXQXWOTROPZJSAC-UHFFFAOYSA-N
XLogP4.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.47
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

9-bromobenzo[a]oxanthrene
CID 142294271
(8-methylnaphthalen-2-yl)boronic acid
CID 118802367
naphtho[1,2-b][1]benzothiol-9-ylboronic acid
CID 142752829
[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]boronic acid
CID 57456800
ethane;phenylboronic acid
CID 54560949
naphthalen-1-ylboronic acid;phenylboronic acid
CID 68865440
2-methyl-13-oxa-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 58185057
13-(2,4,6-trimethylphenyl)-2-oxa-13-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 59572331
(6-dibenzofuran-2-ylnaphthalen-2-yl)boronic acid
CID 67422872
benzo[e][1]benzofuran-8-ylboronic acid
CID 166059866
12,18-dioxa-1-azaheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13(29),14,16,19(28),20,22,24,26-tridecaene
CID 129289170
ethane;methane;phenanthrene
CID 144938954

Frequently Asked Questions

What is the IUPAC name of benzo[a]oxanthren-10-ylboronic acid;ethane?
The IUPAC name of benzo[a]oxanthren-10-ylboronic acid;ethane (CID 142294193) is benzo[a]oxanthren-10-ylboronic acid;ethane.
What is the SMILES notation for benzo[a]oxanthren-10-ylboronic acid;ethane?
The canonical SMILES for benzo[a]oxanthren-10-ylboronic acid;ethane is CC.CC.OB(O)c1ccc2c(c1)Oc1c(ccc3ccccc13)O2.
What is the InChIKey of benzo[a]oxanthren-10-ylboronic acid;ethane?
The InChIKey is XQXWOTROPZJSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BO4.2C2H6/c18-17(19)11-6-8-13-15(9-11)21-16-12-4-2-1-3-10(12)5-7-14(16)20-13;2*1-2/h1-9,18-19H;2*1-2H3.
What are the key properties of benzo[a]oxanthren-10-ylboronic acid;ethane?
benzo[a]oxanthren-10-ylboronic acid;ethane has a molecular weight of 338.21 g/mol, XLogP of 4.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]oxanthren-10-ylboronic acid;ethane is sourced from PubChem (CID 142294193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).