10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13,13-dibutyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-ium bromide

• ChemBase ID: 143578
• Molecular Formular: C46H38BrF12P
• Molecular Mass: 929.6525194
• Monoisotopic Mass: 928.17028849
• SMILES: CCCC[P+]1(Cc2c(cc3ccccc3c2c2c3ccccc3cc(c2C1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCCC.[Br-]
• Canonical SMILES: CCCC[P+]1(CCCC)Cc2c(cc3c(c2c2c(C1)c(cc1c2cccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cccc3)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Br-]
• InChI: InChI=1S/C46H38F12P.BrH/c1-3-5-15-59(16-6-4-2)25-39-37(29-17-31(43(47,48)49)23-32(18-29)44(50,51)52)21-27-11-7-9-13-35(27)41(39)42-36-14-10-8-12-28(36)22-38(40(42)26-59)30-19-33(45(53,54)55)24-34(20-30)46(56,57)58;/h7-14,17-24H,3-6,15-16,25-26H2,1-2H3;1H/q+1;/p-1
• InChIKey: CHNMXCSNZAIEBE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13,13-dibutyl-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-ium bromide
• IUPAC Traditional name: 10,16-bis[3,5-bis(trifluoromethyl)phenyl]-13,13-dibutyl-13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(15),2,4,6,8,10,16,18,20,22-decaen-13-ium bromide
• Synonyms: (11bS)-4,4-Dibutyl-4,5-dihydro-2,6-bis[3,5-bis(trifluoromethyl)phenyl]-3H-dinaphtho[2,1-c:1′,2′-e]phosphepinium bromide; (11bS)-4,4-二丁基-4,5-二氢-2,6-双[3,5-双(三氟甲基)苯基]-3H-二萘并[2,1-c:1′,2′-e]溴化膦

Database IDs

• CAS Number: 1110711-01-7
• MDL Number: MFCD16875654
• PubChem SID: 162237796
• PubChem CID: 25155491

CALCULATED PROPERTIES

• Acid pKa: 18.976564
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 14.832106
• LogD (pH = 7.4): 14.832106
• Log P: 14.832106
• Molar Refractivity: 210.7114 cm^3
• Polarizability: 82.62263 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 258-263 °C
• Optical Rotation: [α]22/D -32.0°, c = 0.5 in chloroform

Safety Information

• German water hazard class: nwg

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C46H38BrF12P

DETAILS

Sigma Aldrich - 724130

Packaging
50 mg in glass bottle