(4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid

C15H14BN3O3+2 — CID 158143818

IUPAC(4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid
SMILESOB(O)O[n+]1cccc2c1-c1cn(-c3ccccc3)c[n+]1C2
InChIInChI=1S/C15H14BN3O3/c20-16(21)22-19-8-4-5-12-9-18-11-17(10-14(18)15(12)19)13-6-2-1-3-7-13/h1-8,10-11,20-21H,9H2/q+2
InChIKeyOGJPFOWFFQMWJI-UHFFFAOYSA-N
MW295.11 g/mol
LogP-0.52
Rot. Bonds3

About (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid

(4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid (PubChem CID 158143818) has the molecular formula C15H14BN3O3+2 and a molecular weight of 295.11 g/mol. Its IUPAC name is (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid.

Molecular Properties

Compound Name(4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid
PubChem CID158143818
Molecular FormulaC15H14BN3O3+2
Molecular Weight295.11 g/mol
Exact Mass295.11
IUPAC Name(4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid
SMILESOB(O)O[n+]1cccc2c1-c1cn(-c3ccccc3)c[n+]1C2
InChIInChI=1S/C15H14BN3O3/c20-16(21)22-19-8-4-5-12-9-18-11-17(10-14(18)15(12)19)13-6-2-1-3-7-13/h1-8,10-11,20-21H,9H2/q+2
InChIKeyOGJPFOWFFQMWJI-UHFFFAOYSA-N
XLogP-0.52
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.11
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene
CID 157230201
2-phenyl-2-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 122432558
14,14-diphenyl-1-aza-7-azonia-14-germahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 161058042
1-methyl-2,3-dihydroindol-2-ol
CID 70661566
(2S,3R,4R,5S)-2,5-dimethyl-1-phenylpyrrolidine-3,4-diol
CID 59616949
2-phenylphenanthro[9,10-c]pyrrole
CID 150501713
3-phenyl-11-(2-propan-2-ylphenyl)-3,11-diaza-6-azoniatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 160603682
4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)aniline
CID 59935116
(1S,9R)-12-phenyl-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 46904866
3-ethyl-1-phenyl-3,4-dihydroquinolin-2-one
CID 69356546
2-phenyl-3a,4-dihydro-3H-pyrazolo[1,5-a]indol-3-ol
CID 15637036
(9S,10R)-11-phenyl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diol
CID 170674153

Frequently Asked Questions

What is the IUPAC name of (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid?
The IUPAC name of (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid (CID 158143818) is (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid.
What is the SMILES notation for (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid?
The canonical SMILES for (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid is OB(O)O[n+]1cccc2c1-c1cn(-c3ccccc3)c[n+]1C2.
What is the InChIKey of (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid?
The InChIKey is OGJPFOWFFQMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BN3O3/c20-16(21)22-19-8-4-5-12-9-18-11-17(10-14(18)15(12)19)13-6-2-1-3-7-13/h1-8,10-11,20-21H,9H2/q+2.
What are the key properties of (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid?
(4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid has a molecular weight of 295.11 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenyl-4-aza-6,12-diazoniatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-12-yl)oxyboronic acid is sourced from PubChem (CID 158143818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).