bis({2-[bis(adamantan-1-yl)phosphanyl]ethyl})amine

• ChemBase ID: 301706
• Molecular Formular: C44H69NP2
• Molecular Mass: 673.972882
• Monoisotopic Mass: 673.49052447
• SMILES: C1C2CC3CC1CC(C2)(C3)P(CCNCCP(C12CC3CC(C1)CC(C3)C2)C12CC3CC(C1)CC(C3)C2)C12CC3CC(C1)CC(C3)C2
• Canonical SMILES: N(CCP(C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3)CCP(C12CC3CC(C2)CC(C1)C3)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C44H69NP2/c1(3-46(41-17-29-5-30(18-41)7-31(6-29)19-41)42-20-32-8-33(21-42)10-34(9-32)22-42)45-2-4-47(43-23-35-11-36(24-43)13-37(12-35)25-43)44-26-38-14-39(27-44)16-40(15-38)28-44/h29-40,45H,1-28H2
• InChIKey: KBHQOEPPHGCYHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({2-[bis(adamantan-1-yl)phosphanyl]ethyl})amine
• IUPAC Traditional name: bis({2-[bis(adamantan-1-yl)phosphanyl]ethyl})amine
• Synonyms: Bis(2-[di(1-adamantyl)phosphino]ethyl)amine

Database IDs

• CAS Number: 1086138-36-4
• MDL Number: MFCD17018779

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.359754
• LogD (pH = 7.4): 6.3758354
• Log P: 6.6417
• Molar Refractivity: 207.5342 cm^3
• Polarizability: 80.02557 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 217-222°C

Safety Information

• Storage Warning: Air Sensitive
• TSCA Listed: 否

Product Information

• Purity: 97+%