tbuttphos Pd G3 - ≥96% , CAS No.1536473-72-9

CAS: 1536473-72-9 Cat. No.: M299605 Formula: C₄₄H₆₂NO₅PPdS Molecular Weight: 854.43 EC Number: 812-231-1 PubChem CID: 90645614

GRADE & PURITY ≥96%

Synonyms

tBuBrettPhos Pd G3|1536473-72-9|MFCD25976528|[(2-Di-tert-butylphosphino-3,6-dimethoxy-2',4',6'-triisopropyl-1,1'-biphenyl)-2-(2'-amino-1,1'-biphenyl)]palladium(II) methanesulfonate|[2'-(Amino-kappaN)[1,1'-biphenyl]-2-yl-kappaC][[3,6-dimethoxy-2',4',6'-tri

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

tBuBrettPhos Pd G3 | 1536473-72-9 | MFCD25976528 | [(2-Di-tert-butylphosphino-3,6-dimethoxy-2',4',6'-triisopropyl-1,1'-biphenyl)-2-(2'-amino-1,1'-biphenyl)]palladium(II) methanesulfonate | [2'-(Amino-kappaN)[1,1'-biphenyl]-2-yl-kappaC][[3,6-dimethoxy-2',4',6'-tri

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

Pubchem Sid

329765730

Canonical Smiles

CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]

IUPAC Name

ditert-butyl-[3,6-dimethoxy-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline

InChIKey

VKLHIPFGYVFUGT-UHFFFAOYSA-N

INCHI

1S/C31H49O2P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-23(20(3)4)27(24(18-22)21(5)6)28-25(32-13)15-16-26(33-14)29(28)34(30(7,8)9)31(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;;

Isomeric SMILES

CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C(C)(C)C)C(C)(C)C)OC)OC)C(C)C.CS(=O)(=O)O.C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd]

PubChem CID

90645614

Molecular Weight

854.43

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Monocyclic monoterpenoids Dimethoxybenzenes Aromatic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Anisoles Aniline and substituted anilines Alkyl aryl ethers Primary aromatic amines Sulfonyls Organosulfonic acids Methanesulfonates Alkanesulfonic acids Organic phosphines and derivatives Organic transition metal salts Organopnictogen compounds Organic oxides Hydrocarbon derivatives Organic anions
• Molecular Framework: Not available
• Substituents: Biphenyl - P-dimethoxybenzene - Dimethoxybenzene - Monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Phenoxy compound - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Anisole - Alkyl aryl ether - Primary aromatic amine - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Methanesulfonate - Phosphine - Organic transition metal salt - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Primary amine - Organosulfur compound - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Amine - Organic anion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

• x_melt_point_char: 119-131 °C
• Molecular Weight: 855.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 854.32 Da
• Monoisotopic Mass: 854.32 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 53
• Formal Charge: -1
• Complexity: 1030.000
• 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: 4

XLogP3