(1R,2R)-1-phenyl-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}propan-1-aminium; tetrafluoroboranuide

• ChemBase ID: 301690
• Molecular Formular: C31H29BF4NP
• Molecular Mass: 533.3470338
• Monoisotopic Mass: 533.20667984
• SMILES: C[C@H]([C@@H](c1ccccc1)[NH3+])P1Cc2ccc3ccccc3c2c2c(ccc3c2cccc3)C1.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.[NH3+][C@@H]([C@H](P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3)C)c1ccccc1
• InChI: InChI=1S/C31H28NP.BF4/c1-21(31(32)24-11-3-2-4-12-24)33-19-25-17-15-22-9-5-7-13-27(22)29(25)30-26(20-33)18-16-23-10-6-8-14-28(23)30;2-1(3,4)5/h2-18,21,31H,19-20,32H2,1H3;/q;-1/p+1/t21-,31+;/m1./s1
• InChIKey: VICFZVGBHXYRJM-FJZZOPNUSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1-phenyl-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}propan-1-aminium; tetrafluoroboranuide
• IUPAC Traditional name: (1R,2R)-1-phenyl-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}propan-1-aminium tetrafluoroborate
• Synonyms: (1R,2R)-1-[(4S,11bR)-3H-Dinaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]-1-phenyl-2-propylammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD17018777

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.8158662
• LogD (pH = 7.4): 4.749446
• Log P: 7.2226
• Molar Refractivity: 156.0792 cm^3
• Polarizability: 58.977997 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 3
• 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+%