Phosphine, tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis[bis(4-methoxyphenyl)-, stereoisomer (9CI)

: CAS No.: 364796-54-3; Molecular Weight：696.749; Modify Date.: 2023-12-17 09:00

1. Names and Identifiers

: 1.1 Name; Phosphine, tricyclo[8.2.2.24,7]hexadeca-4,6,10,12,13,15-hexaene-5,11-diylbis[bis(4-methoxyphenyl)-, stereoisomer (9CI); 1.2 Synonyms; (R)-4,12-Bis(4-methoxyphenyl)-[2.2]-paracyclophane (R)-4,12-Bis[di(4-methoxyphenyl)phosphino][2.2]paracyclophane (R)-An-Phanephos (S)-4,12-Bis(4-methoxyphenyl)-[2.2]-paracyclophane (S)-4,12-Bis[di(4-methoxyphenyl)phosphino][2.2]paracyclophane MFCD16294982 Phosphine, 1,1'-tri Tricyclo[8.2.2.2; View all

1.6 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

1.8 Canonical Smiles: COc1ccc(cc1)P(c2ccc(cc2)OC)c3cc4ccc3CCc5ccc(c(c5)P(c6ccc(cc6)OC)c7ccc(cc7)OC)CC4

1.9 Isomers Smiles: COC1C=CC(P(C2=C3CCC4=CC(P(C5C=CC(OC)=CC=5)C5C=CC(OC)=CC=5)=C(CCC(=C2)C=C3)C=C4)C2C=CC(OC)=CC=2)=CC=1

2. Properties

3. Computational chemical data

Molecular Weight: 696.749 g/mol
Molecular Formula: C₄₄H₄₂O₄P₂
Compound Is Canonicalized: True
XLogP3-AA: 9.7
Exact Mass: 696.25583381
Monoisotopic Mass: 696.25583381
Complexity: 855
Rotatable Bond Count: 10
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 36.9
Heavy Atom Count: 50
Defined Atom Stereocenter Count: 0
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: AAADcfB8OAMAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABVAAAGggAAAAADASAmAIyBoAABCCAAiBCAAACCAAgIAAIiAAGCIgMJiKEMRqAMCAkwBEIqAeAwMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==