Molecule

ID:135712

General Information
Structure
MolImage
Molecular Formula
C₇₀H₁₀₄O₄P₂Pd
Molecular Mass
1177.939882
Exact Mass
1176.64447107
Charge
0
InChI
InChI=1S/2C33H49P.2C2H4O2.Pd/c2*1-23(2)26-21-30(24(3)4)33(31(22-26)25(5)6)29-19-13-14-20-32(29)34(27-15-9-7-10-16-27)28-17-11-8-12-18-28;2*1-2(3)4;/h2*13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2*1H3,(H,3,4);/q;;;;+2/p-2
InChIKey
DGOVZEZYDRSUGK-UHFFFAOYSA-L
Canonic Smiles
CC(c1cc(cc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C)C(C)C)C.CC(c1cc(cc(c1c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C)C(C)C)C.CC(=O)O[Pd]OC(=O)C
Isomeric Smiles
CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C.CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C.CC(=O)O[Pd]OC(=O)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
10.071707
LogD (pH = 7.4)
10.197986
Log P
10.3948
Molar Refractivity
151.7063
Polarizability
61.180626
Polar Surface Area
0.0
Rotatable Bonds
16
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation