phenanthren-9-ylboronic acid

C28H22B2O4 — CID 158011086

IUPACphenanthren-9-ylboronic acid
SMILESOB(O)c1cc2ccccc2c2ccccc12.OB(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/2C14H11BO2/c2*16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h2*1-9,16-17H
InChIKeyFEWWCXGSPCKMBJ-UHFFFAOYSA-N
MW444.10 g/mol
LogP3.35
Rot. Bonds2

About phenanthren-9-ylboronic acid

phenanthren-9-ylboronic acid (PubChem CID 158011086) has the molecular formula C28H22B2O4 and a molecular weight of 444.10 g/mol. Its IUPAC name is phenanthren-9-ylboronic acid.

Molecular Properties

Compound Namephenanthren-9-ylboronic acid
PubChem CID158011086
Molecular FormulaC28H22B2O4
Molecular Weight444.10 g/mol
Exact Mass444.17
IUPAC Namephenanthren-9-ylboronic acid
SMILESOB(O)c1cc2ccccc2c2ccccc12.OB(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/2C14H11BO2/c2*16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h2*1-9,16-17H
InChIKeyFEWWCXGSPCKMBJ-UHFFFAOYSA-N
XLogP3.35
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.10
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(8-chlorophenanthren-9-yl)boronic acid
CID 176907492
2,6-dibromonaphthalene;phenanthren-9-ylboronic acid;9-(6-phenanthren-9-ylnaphthalen-2-yl)phenanthrene
CID 158359204
benzo[g][1]benzofuran-4-ylboronic acid
CID 171854414
[2-[naphthalen-1-yl(phenanthren-9-yl)amino]phenyl]boronic acid
CID 141468575
7,8-dihydrobenzo[c]phenanthren-6-ylboronic acid
CID 141414000
(2-phenanthren-9-ylnaphthalen-1-yl)boronic acid
CID 87663788
boric acid;9-ethoxyanthracene
CID 175362289
hexaphen-1-ylboronic acid
CID 175577698
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
anthracen-9-ylboronic acid;9-bromoanthracene
CID 157130020
naphthalen-1-ylboronic acid;phenylboronic acid
CID 68865440

Frequently Asked Questions

What is the IUPAC name of phenanthren-9-ylboronic acid?
The IUPAC name of phenanthren-9-ylboronic acid (CID 158011086) is phenanthren-9-ylboronic acid.
What is the SMILES notation for phenanthren-9-ylboronic acid?
The canonical SMILES for phenanthren-9-ylboronic acid is OB(O)c1cc2ccccc2c2ccccc12.OB(O)c1cc2ccccc2c2ccccc12.
What is the InChIKey of phenanthren-9-ylboronic acid?
The InChIKey is FEWWCXGSPCKMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H11BO2/c2*16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h2*1-9,16-17H.
What are the key properties of phenanthren-9-ylboronic acid?
phenanthren-9-ylboronic acid has a molecular weight of 444.10 g/mol, XLogP of 3.35, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthren-9-ylboronic acid is sourced from PubChem (CID 158011086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).