4-isocyanato-N,N-bis(4-isocyanatophenyl)aniline

• ChemBase ID: 179275
• Molecular Formular: C21H12N4O3
• Molecular Mass: 368.34498
• Monoisotopic Mass: 368.09094026
• SMILES: c1(ccc(cc1)N(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)N(c1ccc(cc1)N=C=O)c1ccc(cc1)N=C=O
• InChI: InChI=1S/C21H12N4O3/c26-13-22-16-1-7-19(8-2-16)25(20-9-3-17(4-10-20)23-14-27)21-11-5-18(6-12-21)24-15-28/h1-12H
• InChIKey: IIJYXXMUZSBGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-N,N-bis(4-isocyanatophenyl)aniline
• IUPAC Traditional name: 4-isocyanato-N,N-bis(4-isocyanatophenyl)aniline
• Synonyms: 4-Isocyanato-N,N-bis(4-isocyanatophenyl)benzenamine; Isocyanic Acid Nitrilotri-p-phenylene Ester; 4,4',4''-Triisocyanatotriphenylamine; TIPA; Tris(p-isocyanatophenyl)amine

Database IDs

• CAS Number: 19759-70-7
• PubChem SID: 164235185
• PubChem CID: 3275034

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.023473
• LogD (pH = 7.4): 5.0234733
• Log P: 5.0234733
• Molar Refractivity: 106.4345 cm^3
• Polarizability: 37.57389 Å^3
• Polar Surface Area: 91.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 148°C

DETAILS

Toronto Research Chemicals - T885000

A fluorescent trifunctional highly symmetric probe. Shows remarkably high nonlinear optical properties.

REFERENCES

• Bollaert, V., et al.: Adv. Mater., 5, 4, 268 (1993)