Molecule

ID:137001

General Information
Structure
MolImage
Molecular Formula
C₅₄H₄₆Cl₂P₂Ru
Molecular Mass
928.866562
Exact Mass
928.14952909
Charge
0
InChI
InChI=1S/C44H32P2.C10H14.2ClH.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;1-8(2)10-6-4-9(3)5-7-10;;;/h1-32H;4-8H,1-3H3;2*1H;/q;;;;+2/p-2
InChIKey
WNHLGYRPKARUHY-UHFFFAOYSA-L
Canonic Smiles
c1ccc(cc1)P(c1ccc2c(c1c1c(ccc3c1cccc3)P(c1ccccc1)c1ccccc1)cccc2)c1ccccc1.Cc1ccc(cc1)C(C)C.Cl[Ru]Cl
Isomeric Smiles
Cc1ccc(cc1)C(C)C.c1ccc(cc1)P(c1ccccc1)c1ccc2ccccc2c1c1c2ccccc2ccc1P(c1ccccc1)c1ccccc1.Cl[Ru]Cl
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
11.8554
LogD (pH = 7.4)
11.8554
Log P
11.8554
Molar Refractivity
195.2244
Polarizability
80.66715
Polar Surface Area
0.0
Rotatable Bonds
7
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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