2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine

C21H22N2 — CID 166503135

IUPAC2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine
SMILES[2H]c1cc(-c2nc([2H])c([2H])c(-c3c([2H])nc(C([2H])([2H])C(C)(C)C)c([2H])c3[2H])c2[2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C21H22N2/c1-21(2,3)14-19-10-9-18(15-23-19)17-11-12-22-20(13-17)16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3/i4D,5D,6D,7D,9D,10D,11D,12D,13D,14D2,15D
InChIKeyMHKIGKKFUZZCKO-NWBBTALQSA-N
MW314.49 g/mol
LogP5.40
Rot. Bonds3

About 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine

2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine (PubChem CID 166503135) has the molecular formula C21H22N2 and a molecular weight of 314.49 g/mol. Its IUPAC name is 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine.

Molecular Properties

Compound Name2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine
PubChem CID166503135
Molecular FormulaC21H22N2
Molecular Weight314.49 g/mol
Exact Mass314.25
IUPAC Name2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine
SMILES[2H]c1cc(-c2nc([2H])c([2H])c(-c3c([2H])nc(C([2H])([2H])C(C)(C)C)c([2H])c3[2H])c2[2H])c([2H])c([2H])c1[2H]
InChIInChI=1S/C21H22N2/c1-21(2,3)14-19-10-9-18(15-23-19)17-11-12-22-20(13-17)16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3/i4D,5D,6D,7D,9D,10D,11D,12D,13D,14D2,15D
InChIKeyMHKIGKKFUZZCKO-NWBBTALQSA-N
XLogP5.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine?
The IUPAC name of 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine (CID 166503135) is 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine.
What is the SMILES notation for 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine?
The canonical SMILES for 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine is [2H]c1cc(-c2nc([2H])c([2H])c(-c3c([2H])nc(C([2H])([2H])C(C)(C)C)c([2H])c3[2H])c2[2H])c([2H])c([2H])c1[2H].
What is the InChIKey of 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine?
The InChIKey is MHKIGKKFUZZCKO-NWBBTALQSA-N. The full InChI is InChI=1S/C21H22N2/c1-21(2,3)14-19-10-9-18(15-23-19)17-11-12-22-20(13-17)16-7-5-4-6-8-16/h4-13,15H,14H2,1-3H3/i4D,5D,6D,7D,9D,10D,11D,12D,13D,14D2,15D.
What are the key properties of 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine?
2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine has a molecular weight of 314.49 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriophenyl)-4-[2,4,5-trideuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]pyridine is sourced from PubChem (CID 166503135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).