2-[8-(diethylamino)-2,3,4,4a,10a,11,12,12a-octahydro-1H-10-oxa-5-azatetraphen-12-ylidene]propanedinitrile

• ChemBase ID: 138883
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: CCN(CC)c1ccc2c(c1)OC1CC(=C(C#N)C#N)C3CCCCC3C1=N2
• Canonical SMILES: CCN(c1ccc2c(c1)OC1C(=N2)C2CCCCC2C(=C(C#N)C#N)C1)CC
• InChI: InChI=1S/C23H26N4O/c1-3-27(4-2)16-9-10-20-21(11-16)28-22-12-19(15(13-24)14-25)17-7-5-6-8-18(17)23(22)26-20/h9-11,17-18,22H,3-8,12H2,1-2H3
• InChIKey: ALCJZRKBTHKJCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[8-(diethylamino)-2,3,4,4a,10a,11,12,12a-octahydro-1H-10-oxa-5-azatetraphen-12-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[8-(diethylamino)-1,2,3,4,4a,10a,11,12a-octahydro-10-oxa-5-azatetraphen-12-ylidene]propanedinitrile
• Synonyms: [9-(Diethylamino)-5H-benzo[a]phenoxazin-5-ylidene]malononitrile

Database IDs

• CAS Number: 155262-39-8
• MDL Number: MFCD02093747
• PubChem SID: 24874259; 162233134
• PubChem CID: 71310190

CALCULATED PROPERTIES

• Acid pKa: 18.716822
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5617366
• LogD (pH = 7.4): 4.618089
• Log P: 4.618855
• Molar Refractivity: 112.8104 cm^3
• Polarizability: 41.41301 Å^3
• Polar Surface Area: 72.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 °C (dec.)(lit.)
• Absorption Wavelength: λmax 650 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C23H18N4O