(1S,2S)-1,2-diphenyl-2-{13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethan-1-aminium; tetrafluoroboranuide

• ChemBase ID: 301161
• Molecular Formular: C36H31BF4NP
• Molecular Mass: 595.4164138
• Monoisotopic Mass: 595.22232991
• SMILES: c1ccc(cc1)[C@@H]([C@H](c1ccccc1)P1Cc2ccc3ccccc3c2c2c(ccc3c2cccc3)C1)[NH3+].[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.[NH3+][C@H]([C@@H](P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H30NP.BF4/c37-35(27-13-3-1-4-14-27)36(28-15-5-2-6-16-28)38-23-29-21-19-25-11-7-9-17-31(25)33(29)34-30(24-38)22-20-26-12-8-10-18-32(26)34;2-1(3,4)5/h1-22,35-36H,23-24,37H2;/q;-1/p+1/t35-,36-;/m0./s1
• InChIKey: OLXCCGQCSYPUEL-AIHXPYQNSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-diphenyl-2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethan-1-aminium; tetrafluoroboranuide
• IUPAC Traditional name: (1S,2S)-1,2-diphenyl-2-{13-phosphapentacyclo[13.8.0.0^2,^1^1.0^3,^8.0^1^8,^2^3]tricosa-1(23),2,4,6,8,10,15,17,19,21-decaen-13-yl}ethanaminium tetrafluoroborate
• Synonyms: (1S,2S)-2-[(4R,11bS)-3H-Dinaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]-1,2-diphenylethylammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD17018774

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 5.2648687
• LogD (pH = 7.4): 6.272417
• Log P: 8.6567
• Molar Refractivity: 175.9432 cm^3
• Polarizability: 66.77709 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97+%