15,15,15-tris(hydroxymethyl)-1,12-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaen-15-ylium

• ChemBase ID: 3722
• Molecular Formular: C15H11N2O3Re+
• Molecular Mass: 453.46644
• Monoisotopic Mass: 454.03272022
• SMILES: [OH]#C[Re+]1(C#[OH])(C#[OH])n2cccc3ccc4cccn1c4c23
• Canonical SMILES: [OH]#C[Re+]1(C#[OH])(C#[OH])n2cccc3c2c2n1cccc2cc3
• 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-2;;;;+3
• InChIKey: MJGBWBLYZOUDIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15,15,15-tris(hydroxymethyl)-1,12-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaen-15-ylium
• IUPAC Traditional name: 15,15,15-tris(hydroxymethyl)-1,12-diaza-15-rhenatetracyclo[10.2.1.0^{5,14}.0^{8,13}]pentadeca-2,4,6,8,10,13-hexaen-15-ylium
• Synonyms: (1,10 Phenanthroline)-(Tri-Carbon Monoxide) Rhenium (I)

Database IDs

• PubChem SID: 46505489; 160967160
• PubChem CID: 17754141

CALCULATED PROPERTIES

JChem

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 112.8217 cm^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 1.86
• LOG S: -2.5
• Solubility (Water): 1.55e+00 g/l

DETAILS

DrugBank - DB04100

Drug information: experimental