Molecule

ID:135607

General Information
Structure
MolImage
Molecular Formula
C₄₅H₃₀IrN₃
Molecular Mass
804.9568
Exact Mass
805.20689898
Charge
0
InChI
InChI=1S/3C15H10N.Ir/c3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;/h3*1-7,9-11H;
InChIKey
DGLAKLWHAUIQCS-UHFFFAOYSA-N
Canonic Smiles
c1ccc(c(c1)[Ir](c1ccccc1c1nccc2c1cccc2)c1ccccc1c1nccc2c1cccc2)c1nccc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)ccnc2c1ccccc1[Ir](c1ccccc1c1c2ccccc2ccn1)c1ccccc1c1c2ccccc2ccn1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
9.991177
LogD (pH = 7.4)
10.126181
Log P
10.128
Molar Refractivity
193.5954
Polarizability
88.96036
Polar Surface Area
38.67
Rotatable Bonds
6
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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