2,3-diphenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene

• ChemBase ID: 61501
• Molecular Formular: C19H19N3
• Molecular Mass: 289.37426
• Monoisotopic Mass: 289.15789762
• SMILES: C1(=NC2(N=C1c1ccccc1)CCNCC2)c1ccccc1
• Canonical SMILES: N1CCC2(CC1)N=C(C(=N2)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H19N3/c1-3-7-15(8-4-1)17-18(16-9-5-2-6-10-16)22-19(21-17)11-13-20-14-12-19/h1-10,20H,11-14H2
• InChIKey: HBIZCFAKHMPUJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
• IUPAC Traditional name: 2,3-diphenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene
• Synonyms: 2,3-Diphenyl-1,4,8-triazaspiro[4.5]deca-1,3-diene

Database IDs

• MDL Number: MFCD11052319
• PubChem SID: 162027242
• PubChem CID: 45598110

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8998957
• LogD (pH = 7.4): 1.7071058
• Log P: 4.1107397
• Molar Refractivity: 88.5156 cm^3
• Polarizability: 34.3559 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false