2-N',2-N',2-N,2-N-tetramethyl-4-phenyl-6-(trichloromethyl)-1,3,5,2$l^{5}-triazaphosphinine-2,2-diamine

• ChemBase ID: 80135
• Molecular Formular: C13H17Cl3N5P
• Molecular Mass: 380.640341
• Monoisotopic Mass: 379.02871524
• SMILES: P1(=NC(=NC(=N1)c1ccccc1)C(Cl)(Cl)Cl)(N(C)C)N(C)C
• Canonical SMILES: CN(P1(=NC(=NC(=N1)c1ccccc1)C(Cl)(Cl)Cl)N(C)C)C
• InChI: InChI=1S/C13H17Cl3N5P/c1-20(2)22(21(3)4)18-11(10-8-6-5-7-9-10)17-12(19-22)13(14,15)16/h5-9H,1-4H3
• InChIKey: XDMBQPFRINGCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N',2-N',2-N,2-N-tetramethyl-4-phenyl-6-(trichloromethyl)-1,3,5,2$l^{5}-triazaphosphinine-2,2-diamine
• IUPAC Traditional name: 2-N',2-N',2-N,2-N-tetramethyl-4-phenyl-6-(trichloromethyl)-1,3,5,2$l^{5}-triazaphosphinine-2,2-diamine
• Synonyms: N2,N2,N2,N2-tetramethyl-4-phenyl-6-(trichloromethyl)-1,3,5,2lambda~5~-triazaphosphinine-2,2-diamine

Database IDs

• MDL Number: MFCD00549224
• PubChem SID: 162067255
• PubChem CID: 594251

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6330467
• LogD (pH = 7.4): 1.633221
• Log P: 1.6332233
• Molar Refractivity: 95.4331 cm^3
• Polarizability: 36.502064 Å^3
• Polar Surface Area: 43.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true