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

C12H8N2 — CID 166509195

IUPAC2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline
SMILES[2H]c1cnc2c(c1[2H])c([2H])c([2H])c1c([2H])c([2H])c([2H])nc12
InChIInChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H/i1D,2D,3D,4D,5D,6D,7D
InChIKeyDGEZNRSVGBDHLK-GSNKEKJESA-N
MW187.25 g/mol
LogP2.78
Rot. Bonds

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

2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline (PubChem CID 166509195) has the molecular formula C12H8N2 and a molecular weight of 187.25 g/mol. Its IUPAC name is 2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline.

Molecular Properties

Compound Name2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline
PubChem CID166509195
Molecular FormulaC12H8N2
Molecular Weight187.25 g/mol
Exact Mass187.11
IUPAC Name2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline
SMILES[2H]c1cnc2c(c1[2H])c([2H])c([2H])c1c([2H])c([2H])c([2H])nc12
InChIInChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H/i1D,2D,3D,4D,5D,6D,7D
InChIKeyDGEZNRSVGBDHLK-GSNKEKJESA-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 ≤ 500187.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline?
The IUPAC name of 2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline (CID 166509195) is 2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline.
What is the SMILES notation for 2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline?
The canonical SMILES for 2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline is [2H]c1cnc2c(c1[2H])c([2H])c([2H])c1c([2H])c([2H])c([2H])nc12.
What is the InChIKey of 2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline?
The InChIKey is DGEZNRSVGBDHLK-GSNKEKJESA-N. The full InChI is InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H/i1D,2D,3D,4D,5D,6D,7D.
What are the key properties of 2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline?
2,3,4,5,6,7,8-heptadeuterio-1,10-phenanthroline has a molecular weight of 187.25 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-heptadeuterio-1,10-phenanthroline is sourced from PubChem (CID 166509195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).