2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline

C12H8N2 — CID 90478186

IUPAC2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline
SMILES[2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])nc([2H])c12
InChIInChI=1S/C12H8N2/c1-2-10-4-3-9-5-7-13-8-11(9)12(10)14-6-1/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyAJCSVUVYIMRJCB-PGRXLJNUSA-N
MW188.26 g/mol
LogP2.78
Rot. Bonds

About 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline

2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline (PubChem CID 90478186) has the molecular formula C12H8N2 and a molecular weight of 188.26 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline.

Molecular Properties

Compound Name2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline
PubChem CID90478186
Molecular FormulaC12H8N2
Molecular Weight188.26 g/mol
Exact Mass188.12
IUPAC Name2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline
SMILES[2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])nc([2H])c12
InChIInChI=1S/C12H8N2/c1-2-10-4-3-9-5-7-13-8-11(9)12(10)14-6-1/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D
InChIKeyAJCSVUVYIMRJCB-PGRXLJNUSA-N
XLogP2.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.26
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline?
The IUPAC name of 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline (CID 90478186) is 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline.
What is the SMILES notation for 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline?
The canonical SMILES for 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline is [2H]c1nc2c(c([2H])c1[2H])c([2H])c([2H])c1c([2H])c([2H])nc([2H])c12.
What is the InChIKey of 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline?
The InChIKey is AJCSVUVYIMRJCB-PGRXLJNUSA-N. The full InChI is InChI=1S/C12H8N2/c1-2-10-4-3-9-5-7-13-8-11(9)12(10)14-6-1/h1-8H/i1D,2D,3D,4D,5D,6D,7D,8D.
What are the key properties of 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline?
2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline has a molecular weight of 188.26 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,10-octadeuterio-1,9-phenanthroline is sourced from PubChem (CID 90478186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).