1-N-(4-aminophenyl)-1-N-{4-[bis(4-aminophenyl)amino]phenyl}benzene-1,4-diamine

• ChemBase ID: 87526
• Molecular Formular: C30H28N6
• Molecular Mass: 472.58352
• Monoisotopic Mass: 472.23754493
• SMILES: N(c1ccc(cc1)N)(c1ccc(cc1)N(c1ccc(cc1)N)c1ccc(cc1)N)c1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)N(c1ccc(cc1)N)c1ccc(cc1)N(c1ccc(cc1)N)c1ccc(cc1)N
• InChI: InChI=1S/C30H28N6/c31-21-1-9-25(10-2-21)35(26-11-3-22(32)4-12-26)29-17-19-30(20-18-29)36(27-13-5-23(33)6-14-27)28-15-7-24(34)8-16-28/h1-20H,31-34H2
• InChIKey: LVPYYSKDNVAARK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(4-aminophenyl)-1-N-{4-[bis(4-aminophenyl)amino]phenyl}benzene-1,4-diamine
• IUPAC Traditional name: 1-N-(4-aminophenyl)-1-N-{4-[bis(4-aminophenyl)amino]phenyl}benzene-1,4-diamine
• Synonyms: N,N,N',N'-Tetrakis(4-aminophenyl)-1,4-phenylenediamine 98%

Database IDs

• CAS Number: 3283-07-6
• MDL Number: MFCD06657652
• PubChem SID: 162074566
• PubChem CID: 76776

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 5.0443883
• LogD (pH = 7.4): 5.297093
• Log P: 5.3006625
• Molar Refractivity: 151.1806 cm^3
• Polarizability: 55.5838 Å^3
• Polar Surface Area: 110.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false