({5-[bis(diethylamino)phosphanyl]-9,9-dimethyl-9H-xanthen-4-yl}(diethylamino)phosphanyl)diethylamine

• ChemBase ID: 142698
• Molecular Formular: C31H52N4OP2
• Molecular Mass: 558.718302
• Monoisotopic Mass: 558.36163556
• SMILES: CCN(CC)P(c1cccc2c1Oc1c(cccc1P(N(CC)CC)N(CC)CC)C2(C)C)N(CC)CC
• Canonical SMILES: CCN(P(c1cccc2c1Oc1c(cccc1C2(C)C)P(N(CC)CC)N(CC)CC)N(CC)CC)CC
• InChI: InChI=1S/C31H52N4OP2/c1-11-32(12-2)37(33(13-3)14-4)27-23-19-21-25-29(27)36-30-26(31(25,9)10)22-20-24-28(30)38(34(15-5)16-6)35(17-7)18-8/h19-24H,11-18H2,1-10H3
• InChIKey: APRIDPKHBSWSHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-[bis(diethylamino)phosphanyl]-9,9-dimethyl-9H-xanthen-4-yl}(diethylamino)phosphanyl)diethylamine
• IUPAC Traditional name: ({5-[bis(diethylamino)phosphanyl]-9,9-dimethylxanthen-4-yl}(diethylamino)phosphanyl)diethylamine
• Synonyms: Xantphos based ligand; P,P′-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[N,N,N′,N′-tetraethyl-phosphonous diamide]; Xantphos 型配体; P,P′-(9,9-二甲基-9H-氧杂蒽-4,5-二基)双[N,N,N′,N′-四乙基-亚膦酸二酰胺]

Database IDs

• CAS Number: 349100-75-0
• MDL Number: MFCD13182459
• PubChem SID: 162236924
• PubChem CID: 12998167

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3552678
• LogD (pH = 7.4): 5.6268706
• Log P: 5.8774
• Molar Refractivity: 178.2911 cm^3
• Polarizability: 66.42168 Å^3
• Polar Surface Area: 22.19 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 99-104 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C31H52N4OP2

DETAILS

Sigma Aldrich - 709956

Packaging
1 g in glass bottle