CIS,CIS,CIS-TETRAKIS(DIPHENYLPHOSPHINOMETHYL)CYCLOPENTANE structure

3D Mol Similar

CIS,CIS,CIS-TETRAKIS(DIPHENYLPHOSPHINOMETHYL)CYCLOPENTANE

: Iupac Name：diphenyl-[[(1R,2R,3S,4S)-2,3,4-tris(diphenylphosphanylmethyl)cyclopentyl]methyl]phosphane; CAS No.: 333380-86-2; Molecular Weight：862.93; Modify Date.: 2024-02-04 15:27

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1. Names and Identifiers

: 1.1 Name; CIS,CIS,CIS-TETRAKIS(DIPHENYLPHOSPHINOMETHYL)CYCLOPENTANE; 1.2 Synonyms; (1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetrayltetrakis(diphenylphosphine) all-cis-1,2,3,4-Tetrakis[(diphenylphosphino)methyl]cyclopentane CIS, CIS,CIS- TETRAKIS (DIPHENYLPHOSPHINOMETHYL)CYCLOPENTANE cis,cis,cis-1,2,3,4-Tetrakis[(diphenylphosphino)methyl]cyclopentane cis,cis,cis-1,2,3,4-Tetrakis[(diphenylphosphino)-methyl]cyclopentane CIS,CIS,CIS-TETRAKIS(DIPHENYLPHOSPHINOMETHYL)CYCLOPENTANE Phosphine [(1R,2R,3S,4S)-1,2,3,4-cyclopentanetetrakis(methylene)]tetrakis[diphenyl] Phosphine, 1,1',1'',1'''-[(1R,2R,3S,4S)-1,2,3,4-cyclopentanetetrayl]tetrakis[1,1-diphenyl- Phosphine, 1,1',1'',1'''-[(1R,2R,3S,4S)-1,2,3,4-cyclopentanetetrayltetrakis(methylene)]tetrakis[1,1-diphenyl-, rel- rel-[(1R,2R,3S,4S)-1,2,3,4-Cyclopentanetetrayltetrakis(methylene)]tetrakis[diphenylphosphine] TEDICYP; View all

1.3 CAS No.: 333380-86-2

1.4 CID: 11411887

1.5 Molecular Formula: C57H54P4 (isomer)

1.6 Inchi: InChI=1/C53H46P4/c1-9-25-42(26-10-1)54(43-27-11-2-12-28-43)50-41-51(55(44-29-13-3-14-30-44)45-31-15-4-16-32-45)53(57(48-37-21-7-22-38-48)49-39-23-8-24-40-49)52(50)56(46-33-17-5-18-34-46)47-35-19-6-20-36-47/h1-40,50-53H,41H2/t50-,51+,52-,53+

1.7 InChIkey: AWEUEWFTYYDDAK-SQUBJWGUNA-N

1.8 Canonical Smiles: C1[C@@H]([C@@H]([C@@H]([C@@H]1P(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1

1.9 Isomers Smiles: C1[C@@H]([C@@H]([C@@H]([C@@H]1CP(C2=CC=CC=C2)C3=CC=CC=C3)CP(C4=CC=CC=C4)C5=CC=CC=C5)CP(C6=CC=CC=C6)C7=CC=CC=C7)CP(C8=CC=CC=C8)C9=CC=CC=C9

2. Properties

2.1 Melting point: 79℃

2.1 Precise Quality: 806.25500

2.1 PSA: 54.36000

2.1 logP: 10.39610

2.1 Solubility: Insuluble (1.3E-8 g/L) (25 oC),

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

View all

4. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

5. Synthesis Route

333380-86-2Total: 3 Synthesis Route

150617-83-7

333380-86-2 11 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 66, # 5 p. 1633 - 1637
Yield: null

333380-84-0

333380-86-2 11 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 66, # 5 p. 1633 - 1637
Yield: null

1079-66-9 217 Suppliers

62349-01-3

333380-86-2 11 Suppliers

Literatures:
Journal of Organic Chemistry, , vol. 66, # 5 p. 1633 - 1637
Yield: null

6. Precursor and Product

precursor:

62349-01-3

1079-66-9

333380-84-0

150617-83-7

7. Computational chemical data

Molecular Weight: 862.93g/mol
Molecular Formula: C₅₇H₅₄P₄
Compound Is Canonicalized: True
XLogP3-AA: 12.7
Exact Mass: 862.31759971
Monoisotopic Mass: 862.31759971
Complexity: 1030
Rotatable Bond Count: 16
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 61
Defined Atom Stereocenter Count: 4
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB8AAOAAAAAAAAAAAAAAAAAAYAAAAAwYMGDAAAAAAABVAAAGAgAAAAADQCIEAAwAIAAACCAACBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgAAOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

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cis,cis,cis-1,2,3,4-Tetrakis[(diphenylphosphino)methyl]cyclopentane