2-{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-yl}ethan-1-aminium; tetrafluoroboranuide

• ChemBase ID: 301283
• Molecular Formular: C24H23BF4NP
• Molecular Mass: 443.2244938
• Monoisotopic Mass: 443.15972965
• SMILES: c1ccc2c(c1)ccc1c2c2c(ccc3c2cccc3)CP(C1)CC[NH3+].[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.[NH3+]CCP1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3
• InChI: InChI=1S/C24H22NP.BF4/c25-13-14-26-15-19-11-9-17-5-1-3-7-21(17)23(19)24-20(16-26)12-10-18-6-2-4-8-22(18)24;2-1(3,4)5/h1-12H,13-16,25H2;/q;-1/p+1
• InChIKey: AMEHGPFCNMMXTB-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{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-yl}ethan-1-aminium; tetrafluoroboranuide
• IUPAC Traditional name: 2-{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-yl}ethanaminium tetrafluoroborate
• Synonyms: 2-[(11bR)-3H-Dinaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethylammonium tetrafluoroborate; 2-[(11bS)-3H-Dinaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]ethylammonium tetrafluoroborate

Database IDs

• MDL Number: MFCD17018773

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 1.5537668
• LogD (pH = 7.4): 2.241306
• Log P: 4.9975
• Molar Refractivity: 127.4054 cm^3
• Polarizability: 47.499252 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

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+%