8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine

C30H30N2O — CID 168827971

IUPAC8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c2oc2nc(-c4c(C)cccc4C)ccc23)ncc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C30H30N2O/c1-18-9-7-10-19(2)27(18)25-14-13-23-22-11-8-12-24(28(22)33-29(23)32-25)26-15-20(3)21(17-31-26)16-30(4,5)6/h7-15,17H,16H2,1-6H3/i3D3,16D2
InChIKeyIKXHMHVPPNQNDJ-QWWQMIBNSA-N
MW439.61 g/mol
LogP8.22
Rot. Bonds4

About 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine

8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 168827971) has the molecular formula C30H30N2O and a molecular weight of 439.61 g/mol. Its IUPAC name is 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID168827971
Molecular FormulaC30H30N2O
Molecular Weight439.61 g/mol
Exact Mass439.27
IUPAC Name8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c2oc2nc(-c4c(C)cccc4C)ccc23)ncc1C([2H])([2H])C(C)(C)C
InChIInChI=1S/C30H30N2O/c1-18-9-7-10-19(2)27(18)25-14-13-23-22-11-8-12-24(28(22)33-29(23)32-25)26-15-20(3)21(17-31-26)16-30(4,5)6/h7-15,17H,16H2,1-6H3/i3D3,16D2
InChIKeyIKXHMHVPPNQNDJ-QWWQMIBNSA-N
XLogP8.22
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

2-(2,6-dimethylphenyl)-8-[5-(trideuteriomethyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 168828023
2-(2,6-dimethyl-4-phenylphenyl)-8-[4-methyl-5-(2-methylpropyl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 168827656
8-(5-tert-butyl-4-methyl-2-pyridinyl)-2-(2,6-dimethyl-4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 168827554
2-(2,6-dimethylphenyl)-8-[4-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 155612019
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
8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 157270726
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[3,2-h]quinoline
CID 172522951
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-(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
2-[2,6-di(propan-2-yl)phenyl]-8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine
CID 168827491
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[2,3-f]quinoline
CID 172522697
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

Frequently Asked Questions

What is the IUPAC name of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine (CID 168827971) is 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1cc(-c2cccc3c2oc2nc(-c4c(C)cccc4C)ccc23)ncc1C([2H])([2H])C(C)(C)C.
What is the InChIKey of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is IKXHMHVPPNQNDJ-QWWQMIBNSA-N. The full InChI is InChI=1S/C30H30N2O/c1-18-9-7-10-19(2)27(18)25-14-13-23-22-11-8-12-24(28(22)33-29(23)32-25)26-15-20(3)21(17-31-26)16-30(4,5)6/h7-15,17H,16H2,1-6H3/i3D3,16D2.
What are the key properties of 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine?
8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 439.61 g/mol, XLogP of 8.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 168827971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).