Molecule

ID:136654

General Information
Structure
MolImage
Molecular Formula
C₉₀H₁₁₈Cl₂N₂P₂Pd₂
Molecular Mass
1573.606842
Exact Mass
1570.62170241
Charge
0
InChI
InChI=1S/2C33H49P.2C12H10N.2ClH.2Pd/c1-23(2)27-21-31(24(3)4)33(32(22-27)25(5)6)26-14-13-19-30(20-26)34(28-15-9-7-10-16-28)29-17-11-8-12-18-29;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*13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;;;;/h13-14,19-25,28-29H,7-12,15-18H2,1-6H3;13-14,19-25,27-28H,7-12,15-18H2,1-6H3;2*1-6,8-9H,13H2;2*1H;;/q;;;;;;2*+1/p-2
InChIKey
HMRJFNBZAWHTGN-UHFFFAOYSA-L
Canonic Smiles
CC(c1cc(C(C)C)c(c(c1)C(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1)C.CC(c1cc(C(C)C)c(c(c1)C(C)C)c1cccc(c1)P(C1CCCCC1)C1CCCCC1)C.Cl[Pd]c1ccccc1c1ccccc1N.Cl[Pd]c1ccccc1c1ccccc1N
Isomeric Smiles
CC(C)c1cc(c(c(c1)C(C)C)c1cccc(c1)P(C1CCCCC1)C1CCCCC1)C(C)C.CC(C)c1cc(c(c(c1)C(C)C)c1ccccc1P(C1CCCCC1)C1CCCCC1)C(C)C.c1ccc(c(c1)c1ccccc1[Pd]Cl)N.c1ccc(c(c1)c1ccccc1[Pd]Cl)N
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
10.072348
LogD (pH = 7.4)
10.214795
Log P
10.3948
Molar Refractivity
151.7063
Polarizability
61.180386
Polar Surface Area
0.0
Rotatable Bonds
17
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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