4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine

C34H33N3O — CID 169301923

IUPAC4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
SMILES[2H]c1cc(CC(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2cccc3c2oc2cc(-c4nccn4C)ccc23)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C34H33N3O/c1-21-16-23(19-34(3,4)5)10-12-25(21)29-18-30(36-20-22(29)2)28-9-7-8-27-26-13-11-24(17-31(26)38-32(27)28)33-35-14-15-37(33)6/h7-18,20H,19H2,1-6H3/i1D3,2D3,12D
InChIKeyKPTGRNJBAZYIRG-QLWPOVNFSA-N
MW506.70 g/mol
LogP8.92
Rot. Bonds6

About 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine

4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine (PubChem CID 169301923) has the molecular formula C34H33N3O and a molecular weight of 506.70 g/mol. Its IUPAC name is 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
PubChem CID169301923
Molecular FormulaC34H33N3O
Molecular Weight506.70 g/mol
Exact Mass506.31
IUPAC Name4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
SMILES[2H]c1cc(CC(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2cccc3c2oc2cc(-c4nccn4C)ccc23)ncc1C([2H])([2H])[2H]
InChIInChI=1S/C34H33N3O/c1-21-16-23(19-34(3,4)5)10-12-25(21)29-18-30(36-20-22(29)2)28-9-7-8-27-26-13-11-24(17-31(26)38-32(27)28)33-35-14-15-37(33)6/h7-18,20H,19H2,1-6H3/i1D3,2D3,12D
InChIKeyKPTGRNJBAZYIRG-QLWPOVNFSA-N
XLogP8.92
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.70
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

2-[6-[4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzofuran-3-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 169301869
8-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 166503140
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 156624479
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridine
CID 161224185
[3-deuterio-4-[2-phenanthro[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]-5-(trideuteriomethyl)phenyl]-trimethylsilane
CID 170546286
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155
4-(2,2-dimethylpropyl)-2-(7-fluorodibenzofuran-4-yl)pyridine
CID 170777206
4-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-6-phenyldibenzofuran-1-carbonitrile
CID 169301488
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[dideuterio(phenyl)methyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 162710412
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153428694
4-(2,2-dimethylpropyl)-2-(2-methyl-[1]benzothiolo[4,5-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridine
CID 168829498
4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-[7-(trideuteriomethyl)dibenzofuran-4-yl]pyridine
CID 166503077

Frequently Asked Questions

What is the IUPAC name of 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine?
The IUPAC name of 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine (CID 169301923) is 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine is [2H]c1cc(CC(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2cccc3c2oc2cc(-c4nccn4C)ccc23)ncc1C([2H])([2H])[2H].
What is the InChIKey of 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine?
The InChIKey is KPTGRNJBAZYIRG-QLWPOVNFSA-N. The full InChI is InChI=1S/C34H33N3O/c1-21-16-23(19-34(3,4)5)10-12-25(21)29-18-30(36-20-22(29)2)28-9-7-8-27-26-13-11-24(17-31(26)38-32(27)28)33-35-14-15-37(33)6/h7-18,20H,19H2,1-6H3/i1D3,2D3,12D.
What are the key properties of 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine?
4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine has a molecular weight of 506.70 g/mol, XLogP of 8.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-deuterio-4-(2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-[7-(1-methylimidazol-2-yl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169301923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).