(S)-3,3′-Bis(9-anthracenyl)-1,1′-binaphthyl-2,2′-diyl hydrogenphosphate - ≥98% , CAS No.361342-52-1

CAS: 361342-52-1 Cat. No.: I169906 Molecular Weight: 700.72 EC Number: 687-035-0

GRADE & PURITY ≥98%

Synonyms

10,16-bis(anthracen-9-yl)-13-hydroxy-12,14-dioxa-13??-phosphapentacyclo[13.8.0.0?,??.0?,?.0??,??]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-one | (11br)-2,6-Di(anthracen-9-yl)-4-hydroxydinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide | (11bR

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

10, 16-bis(anthracen-9-yl)-13-hydroxy-12, 14-dioxa-13??-phosphapentacyclo[13.8.0.0?, ??.0?, ?.0??, ??]tricosa-1(15), 2(11), 3, 5, 7, 9, 16, 18, 20, 22-decaen-13-one | (11br)-2, 6-Di(anthracen-9-yl)-4-hydroxydinaphtho[2, 1-d:1', 2'-f][1, 3, 2]dioxaphosphepine 4-oxide | (11bR

Specifications & Purity

≥98%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C4=CC5=CC=CC=C5C6=C4OP(=O)(OC7=C6C8=CC=CC=C8C=C7C9=C1C=CC=CC1=CC1=CC=CC=C19)O
• IUPAC Name: 10,16-di(anthracen-9-yl)-13-hydroxy-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• InChIKey: QYJHYRSRVCOHMY-UHFFFAOYSA-N
• INCHI: 1S/C48H29O4P/c49-53(50)51-47-41(43-35-19-7-1-13-29(35)25-30-14-2-8-20-36(30)43)27-33-17-5-11-23-39(33)45(47)46-40-24-12-6-18-34(40)28-42(48(46)52-53)44-37-21-9-3-15-31(37)26-32-16-4-10-22-38(32)44/h1-28H,(H,49,50)
• Isomeric SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C4=CC5=CC=CC=C5C6=C4OP(=O)(OC7=C6C8=CC=CC=C8C=C7C9=C1C=CC=CC1=CC1=CC=CC=C19)O
• Molecular Weight: 700.72
• Reaxy-Rn: 10633217
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10633217&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lignans, neolignans and related compounds
    • Class Arylnaphthalene lignans

• Kingdom: Organic compounds
• Superclass: Lignans, neolignans and related compounds
• Class: Arylnaphthalene lignans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Arylnaphthalene lignans
• Alternative Parents: Anthracenes Aryl phosphodiesters Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Arylnaphthalene lignan skeleton - Anthracene - Aryl phosphodiester - Aryl phosphate - Benzenoid - Organic phosphoric acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as arylnaphthalene lignans. These are lignans containing the arylnaphthalene skeleton, especially 9-(2H-1,3-benzodioxol-5-yl)-1H,3H-naphtho[2,3-c]furan-1-one or a derivative thereof. Arylnaphthalene lignans occur in nature and exhibit diverse biological activities.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: light & Moisture sensitive
• Melt Point(°C): >400 °C
• Molecular Weight: 700.700 g/mol
• XLogP3: 13.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 700.18 Da
• Monoisotopic Mass: 700.18 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1210.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1