tris(3-azidophenyl)-phenacylphosphanium

C26H19N9OP+ — CID 139734244

IUPACtris(3-azidophenyl)-phenacylphosphanium
SMILES[N-]=[N+]=Nc1cccc([P+](CC(=O)c2ccccc2)(c2cccc(N=[N+]=[N-])c2)c2cccc(N=[N+]=[N-])c2)c1
InChIInChI=1S/C26H19N9OP/c27-33-30-20-9-4-12-23(15-20)37(18-26(36)19-7-2-1-3-8-19,24-13-5-10-21(16-24)31-34-28)25-14-6-11-22(17-25)32-35-29/h1-17H,18H2/q+1
InChIKeyJTAKRKKZFPGIGR-UHFFFAOYSA-N
MW504.47 g/mol
LogP7.69
Rot. Bonds9

About tris(3-azidophenyl)-phenacylphosphanium

tris(3-azidophenyl)-phenacylphosphanium (PubChem CID 139734244) has the molecular formula C26H19N9OP+ and a molecular weight of 504.47 g/mol. Its IUPAC name is tris(3-azidophenyl)-phenacylphosphanium.

Molecular Properties

Compound Nametris(3-azidophenyl)-phenacylphosphanium
PubChem CID139734244
Molecular FormulaC26H19N9OP+
Molecular Weight504.47 g/mol
Exact Mass504.14
IUPAC Nametris(3-azidophenyl)-phenacylphosphanium
SMILES[N-]=[N+]=Nc1cccc([P+](CC(=O)c2ccccc2)(c2cccc(N=[N+]=[N-])c2)c2cccc(N=[N+]=[N-])c2)c1
InChIInChI=1S/C26H19N9OP/c27-33-30-20-9-4-12-23(15-20)37(18-26(36)19-7-2-1-3-8-19,24-13-5-10-21(16-24)31-34-28)25-14-6-11-22(17-25)32-35-29/h1-17H,18H2/q+1
InChIKeyJTAKRKKZFPGIGR-UHFFFAOYSA-N
XLogP7.69
TPSA163.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tris(3-azidophenyl)-phenacylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tris(3-carboxyphenyl)-phenacylphosphanium
CID 139734727
2-(3-azidophenyl)-1-phenylethanone;methane
CID 167655289
2-[2-(3-azidophenyl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139730981
2-[3-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736720
2-[2-(3-azidophenyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139736657
2-[1-(3-azidophenyl)isoquinolin-2-ium-2-yl]-1-phenylethanone
CID 139738916
1-(4-azidophenyl)-2-phenylethane-1,2-dione
CID 89499580
naphthalen-1-yl-phenacyl-diphenylphosphanium
CID 139734884
(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737364
4-hydroxy-4-oxobut-2-enoate;phenacyl(triphenyl)phosphanium
CID 71367906
2-(3-azidophenyl)acetamide
CID 12836490
2-amino-3-(3-azidophenyl)-3-hydroxypropanoic acid
CID 57245250

Frequently Asked Questions

What is the IUPAC name of tris(3-azidophenyl)-phenacylphosphanium?
The IUPAC name of tris(3-azidophenyl)-phenacylphosphanium (CID 139734244) is tris(3-azidophenyl)-phenacylphosphanium.
What is the SMILES notation for tris(3-azidophenyl)-phenacylphosphanium?
The canonical SMILES for tris(3-azidophenyl)-phenacylphosphanium is [N-]=[N+]=Nc1cccc([P+](CC(=O)c2ccccc2)(c2cccc(N=[N+]=[N-])c2)c2cccc(N=[N+]=[N-])c2)c1.
What is the InChIKey of tris(3-azidophenyl)-phenacylphosphanium?
The InChIKey is JTAKRKKZFPGIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N9OP/c27-33-30-20-9-4-12-23(15-20)37(18-26(36)19-7-2-1-3-8-19,24-13-5-10-21(16-24)31-34-28)25-14-6-11-22(17-25)32-35-29/h1-17H,18H2/q+1.
What are the key properties of tris(3-azidophenyl)-phenacylphosphanium?
tris(3-azidophenyl)-phenacylphosphanium has a molecular weight of 504.47 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-azidophenyl)-phenacylphosphanium is sourced from PubChem (CID 139734244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).