(1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I)

Status : experimental

Chemical Classification

Calculated Property

kind Value Source
logP 2.37 ALOGPS
logS -2.4 ALOGPS
Water Solubility 2.03e+00 g/l ALOGPS
IUPAC Name 15,15,15-tris(hydroxymethyl)-1λ⁴,12λ⁴-diaza-15-rhenatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-ylium ChemAxon
Traditional IUPAC Name 15,15,15-tris(hydroxymethyl)-1λ⁴,12λ⁴-diaza-15-rhenatetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5(14),6,8(13),9,11-heptaen-15-ylium ChemAxon
Molecular Weight 450.446 ChemAxon
Monoisotopic Weight 451.00869 ChemAxon
SMILES [O]#C[Re+]1(C#[O])(C#[O])[N]2=CC=CC3=C2C2=C(C=CC=[N]12)C=C3 ChemAxon
Molecular Formula C15H8N2O3Re ChemAxon
InChI InChI=1S/C12H8N2.3CO.Re/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;3*1-2;/h1-8H;;;;/q;;;;+1 ChemAxon
InChIKey XCPVAMYUZCTTHM-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 38.42 ChemAxon
Refractivity 131.6 ChemAxon
Polarizability 28.38 ChemAxon
Rotatable Bond Count 0 ChemAxon
H Bond Acceptor Count 0 ChemAxon
H Bond Donor Count 0 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Azurin : in Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)