10,16-bis(dicyclohexylphosphanyl)-N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosan-13-amine

• ChemBase ID: 140363
• Molecular Formular: C46H80NO2P3
• Molecular Mass: 772.054183
• Monoisotopic Mass: 771.5401907
• SMILES: CN(C)P1OC2C(CC3CCCCC3C2C2C3CCCCC3CC(C2O1)P(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CN(P1OC2C(C3C(O1)C(CC1C3CCCC1)P(C1CCCCC1)C1CCCCC1)C1CCCCC1CC2P(C1CCCCC1)C1CCCCC1)C
• InChI: InChI=1S/C46H80NO2P3/c1-47(2)52-48-45-41(50(35-21-7-3-8-22-35)36-23-9-4-10-24-36)31-33-19-15-17-29-39(33)43(45)44-40-30-18-16-20-34(40)32-42(46(44)49-52)51(37-25-11-5-12-26-37)38-27-13-6-14-28-38/h33-46H,3-32H2,1-2H3
• InChIKey: NZSWSPLREYZRBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,16-bis(dicyclohexylphosphanyl)-N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosan-13-amine
• IUPAC Traditional name: 10,16-bis(dicyclohexylphosphanyl)-N,N-dimethyl-12,14-dioxa-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosan-13-amine
• Synonyms: (11bR)-2,6-Bis(diphenylphosphino)-N,N-dimethyldinaphtho[2,1-d:1′,2′-f]-1,3,2-dioxaphosphepin-4-amine; (11bR)-2,6-双(二苯基膦)-N,N-二甲基二萘并[2,1-d:1′,2′-f]-1,3,2-二氧杂膦-4-胺

Database IDs

• CAS Number: 913617-04-6
• MDL Number: MFCD09750461
• PubChem SID: 162234607; 24885751
• PubChem CID: 71310401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.499514
• LogD (pH = 7.4): 10.085869
• Log P: 11.0992
• Molar Refractivity: 232.101 cm^3
• Polarizability: 89.97434 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 245-249 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C46H36NO2P3

DETAILS

Sigma Aldrich - 683248

Packaging
100, 500 mg in glass bottle
Legal Information
Sold under license from DSM for research purposes only.
Application
DSM MonoPhos Family of Highly Efficient Privileged Ligands