9-[2-tert-butyl-6-(3-tert-butyl-2-{8,10-dioxa-9-phosphatricyclo[9.4.0.02,7]pentadecan-9-yloxy}-5-methoxycyclohexyl)-4-methoxyphenoxy]-8,10-dioxa-9-phosphatricyclo[9.4.0.02,7]pentadecane

• ChemBase ID: 141762
• Molecular Formular: C46H74O8P2
• Molecular Mass: 817.022482
• Monoisotopic Mass: 816.48589259
• SMILES: CC(C)(C)c1cc(cc(c1OP1OC2CCCCC2C2CCCCC2O1)C1CC(CC(C1OP1OC2CCCCC2C2CCCCC2O1)C(C)(C)C)OC)OC
• Canonical SMILES: COC1CC(c2cc(OC)cc(c2OP2OC3CCCCC3C3C(O2)CCCC3)C(C)(C)C)C(C(C1)C(C)(C)C)OP1OC2CCCCC2C2C(O1)CCCC2
• InChI: InChI=1S/C46H74O8P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h25,27,30-34,36,38-42,44H,9-24,26,28H2,1-8H3
• InChIKey: JTUMCXXQAVIFAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-tert-butyl-6-(3-tert-butyl-2-{8,10-dioxa-9-phosphatricyclo[9.4.0.0^2,^7]pentadecan-9-yloxy}-5-methoxycyclohexyl)-4-methoxyphenoxy]-8,10-dioxa-9-phosphatricyclo[9.4.0.0^2,^7]pentadecane
• IUPAC Traditional name: 9-[2-tert-butyl-6-(3-tert-butyl-2-{8,10-dioxa-9-phosphatricyclo[9.4.0.0^2,^7]pentadecan-9-yloxy}-5-methoxycyclohexyl)-4-methoxyphenoxy]-8,10-dioxa-9-phosphatricyclo[9.4.0.0^2,^7]pentadecane
• Synonyms: BiPhePhos; 6,6′-[(3,3′-Di-tert-butyl-5,5′-dimethoxy-1,1′-biphenyl-2,2′-diyl)bis(oxy)]bis(dibenzo[d,f][1,3,2]dioxaphosphepin); 6,6′-[(3,3′-二叔丁基-5,5′-二甲氧基-1,1′-二苯基-2,2′-二基)双(氧)]双(二苯并[d,f][1,3,2]二噁磷杂庚英)

Database IDs

• CAS Number: 121627-17-6
• MDL Number: MFCD00233876
• PubChem SID: 162235996
• PubChem CID: 71310693

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 12.167848
• LogD (pH = 7.4): 12.167998
• Log P: 12.168
• Molar Refractivity: 224.8347 cm^3
• Polarizability: 89.68435 Å^3
• Polar Surface Area: 73.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 128-133 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C46H44O8P2

DETAILS

Sigma Aldrich - 699535

Packaging
100, 500 mg in glass bottle