(R)-3,3′-Bis(2,4,6-triisopropylphenyl)-1,1′-binaphthyl-2,2′-diyl hydrogenphosphate - ≥98% , CAS No.791616-63-2

CAS: 791616-63-2 Cat. No.: R189216 Molecular Weight: 752.97 EC Number: 810-726-7 PubChem CID: 11498681

GRADE & PURITY ≥98%

Synonyms

(11bR)-4-Hydroxy-2,6-bis(2,4,6-triisopropylphenyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide | (2r,11bS)-4-hydroxy-2,6-bis(2,4,6-triisopropylphenyl)dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepine 4-oxide | 1.3-Diisopropylthiouea | B6259 | 13-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(11bR)-4-Hydroxy-2, 6-bis(2, 4, 6-triisopropylphenyl)dinaphtho[2, 1-d:1', 2'-f][1, 3, 2]dioxaphosphepine 4-oxide | (2r, 11bS)-4-hydroxy-2, 6-bis(2, 4, 6-triisopropylphenyl)dinaphtho[2, 1-d:1', 2'-f][1, 3, 2]dioxaphosphepine 4-oxide | 1.3-Diisopropylthiouea | B6259 | 13-

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504766488
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766488
• Canonical Smiles: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=C(C=C(C=C7C(C)C)C(C)C)C(C)C)O)C(C)C
• IUPAC Name: 13-hydroxy-10,16-bis[2,4,6-tri(propan-2-yl)phenyl]-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: AGQAQYPGJDBIQR-UHFFFAOYSA-N
• INCHI: 1S/C50H57O4P/c1-27(2)35-23-39(29(5)6)45(40(24-35)30(7)8)43-21-33-17-13-15-19-37(33)47-48-38-20-16-14-18-34(38)22-44(50(48)54-55(51,52)53-49(43)47)46-41(31(9)10)25-36(28(3)4)26-42(46)32(11)12/h13-32H,1-12H3,(H,51,52)
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC3=CC=CC=C3C4=C2OP(=O)(OC5=C4C6=CC=CC=C6C=C5C7=C(C=C(C=C7C(C)C)C(C)C)C(C)C)O)C(C)C
• WGK Germany: 3
• PubChem CID: 11498681
• Molecular Weight: 752.97

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Phenylnaphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Phenylnaphthalenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylnaphthalenes
• Alternative Parents: Aryl phosphodiesters Aromatic monoterpenoids Phenylpropanes Cumenes Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylnaphthalene - Aryl phosphodiester - Aryl phosphate - P-cymene - Aromatic monoterpenoid - Monoterpenoid - Cumene - Phenylpropane - Organic phosphoric acid derivative - Monocyclic benzene moiety - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylnaphthalenes. These are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
• 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: Moisture Sensitive
• Molecular Weight: 753.000 g/mol
• XLogP3: 14.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 752.399 Da
• Monoisotopic Mass: 752.399 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 55
• Formal Charge: 0
• Complexity: 1180.000
• 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