{14-[bis(4-methoxyphenyl)phosphanyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(4-methoxyphenyl)phosphane

• ChemBase ID: 297354
• Molecular Formular: C44H42O4P2
• Molecular Mass: 696.749402
• Monoisotopic Mass: 696.25583308
• SMILES: c1cc(ccc1OC)P(c1cc2ccc1CCc1ccc(c(c1)P(c1ccc(cc1)OC)c1ccc(cc1)OC)CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)P(c1cc2CCc3ccc(CCc1cc2)cc3P(c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC
• InChI: InChI=1S/C44H42O4P2/c1-45-35-13-21-39(22-14-35)49(40-23-15-36(46-2)16-24-40)43-29-31-5-9-33(43)11-7-32-6-10-34(12-8-31)44(30-32)50(41-25-17-37(47-3)18-26-41)42-27-19-38(48-4)20-28-42/h5-6,9-10,13-30H,7-8,11-12H2,1-4H3
• InChIKey: JALREJYREHTOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {14-[bis(4-methoxyphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(4-methoxyphenyl)phosphane
• IUPAC Traditional name: {14-[bis(4-methoxyphenyl)phosphanyl]tricyclo[8.2.2.2^4,^7]hexadeca-1(12),4(16),5,7(15),10,13-hexaen-5-yl}bis(4-methoxyphenyl)phosphane
• Synonyms: (S)-4,12-Bis[di(4-methoxyphenyl)phosphino][2.2]paracyclophane; (S)-An-Phanephos; (R)-4,12-Bis[di(4-methoxyphenyl)phosphino][2.2]paracyclophane; (R)-An-Phanephos

Database IDs

• CAS Number: 364732-86-5
• MDL Number: MFCD16294982
• PubChem SID: 180682885
• PubChem CID: 59762669

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 10.0632
• LogD (pH = 7.4): 10.0632
• Log P: 10.0632
• Molar Refractivity: 205.659 cm^3
• Polarizability: 80.16475 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 10
• 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