4-iodo-N,N-bis(4-iodophenyl)aniline

• ChemBase ID: 288140
• Molecular Formular: C18H12I3N
• Molecular Mass: 623.00799
• Monoisotopic Mass: 622.81039339
• SMILES: Ic1ccc(N(c2ccc(I)cc2)c2ccc(I)cc2)cc1
• Canonical SMILES: Ic1ccc(cc1)N(c1ccc(cc1)I)c1ccc(cc1)I
• InChI: InChI=1S/C18H12I3N/c19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18/h1-12H
• InChIKey: AQGZDWJFOYXGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-N,N-bis(4-iodophenyl)aniline
• IUPAC Traditional name: 4-iodo-N,N-bis(4-iodophenyl)aniline
• Synonyms: Tris(4-iodophenyl)amine

Database IDs

• CAS Number: 4181-20-8
• MDL Number: MFCD01321198
• PubChem SID: 180673671
• PubChem CID: 9809282

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.081639
• LogD (pH = 7.4): 8.081639
• Log P: 8.081639
• Molar Refractivity: 119.306 cm^3
• Polarizability: 46.117702 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 97%