(1R,2R)-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-amine

• ChemBase ID: 301684
• Molecular Formular: C36H30NP
• Molecular Mass: 507.603861
• Monoisotopic Mass: 507.2115866
• SMILES: c1ccc(cc1)[C@H]([C@@H](c1ccccc1)P1Cc2c(c3c(ccc4ccccc34)C1)c1c(cc2)cccc1)N
• Canonical SMILES: N[C@@H]([C@H](P1Cc2ccc3c(c2c2c(C1)ccc1c2cccc1)cccc3)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H30NP/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/h1-22,35-36H,23-24,37H2/t35-,36-/m1/s1
• InChIKey: YHBAPPMVVCHAQC-LQFQNGICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-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-amine
• IUPAC Traditional name: (1R,2R)-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}ethanamine
• Synonyms: (1R,2R)-2-[(4S,11bR)-3H-Dinaphtho[2,1-c:1',2'-e]phosphepin-4(5H)-yl]-1,2-diphenylethylamine

Database IDs

• MDL Number: MFCD17018769

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.2648687
• LogD (pH = 7.4): 6.272417
• Log P: 8.6567
• Molar Refractivity: 164.6504 cm^3
• Polarizability: 66.87638 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Air Sensitive
• 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+%