7,13-di-tert-butyl-N,N-diethyl-5,15-dimethyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0^{3,8}]hexadeca-1(16),3,5,7,12,14-hexaen-10-amine

• ChemBase ID: 79713
• Molecular Formular: C27H40NO2P
• Molecular Mass: 441.585761
• Monoisotopic Mass: 441.27966616
• SMILES: P1(Oc2c(cc(cc2Cc2cc(cc(c2O1)C(C)(C)C)C)C)C(C)(C)C)N(CC)CC
• Canonical SMILES: CCN(P1Oc2c(cc(cc2C(C)(C)C)C)Cc2c(O1)c(cc(c2)C)C(C)(C)C)CC
• InChI: InChI=1S/C27H40NO2P/c1-11-28(12-2)31-29-24-20(13-18(3)15-22(24)26(5,6)7)17-21-14-19(4)16-23(25(21)30-31)27(8,9)10/h13-16H,11-12,17H2,1-10H3
• InChIKey: NRGOJRVWTVSCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,13-di-tert-butyl-N,N-diethyl-5,15-dimethyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0^{3,8}]hexadeca-1(16),3,5,7,12,14-hexaen-10-amine
• IUPAC Traditional name: 7,13-di-tert-butyl-N,N-diethyl-5,15-dimethyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0^{3,8}]hexadeca-1(16),3,5,7,12,14-hexaen-10-amine
• Synonyms: N6,N6-diethyl-4,8-di(tert-butyl)-2,10-dimethyl-12H-dibenzo[d,g][1,3,2]dioxaphosphocin-6-amine

Database IDs

• MDL Number: MFCD00203971
• PubChem SID: 162044476
• PubChem CID: 631871

CALCULATED PROPERTIES

• Acid pKa: 13.834757
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.3970466
• LogD (pH = 7.4): 8.662827
• Log P: 8.7737
• Molar Refractivity: 134.969 cm^3
• Polarizability: 52.044235 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false