2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine

C29H22N2O — CID 176779211

IUPAC2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C([2H])([2H])[2H])ccc5ccccc45)c(C([2H])([2H])[2H])cn3)cccc12
InChIInChI=1S/C29H22N2O/c1-17-11-13-20-7-4-5-8-21(20)27(17)25-15-26(30-16-18(25)2)24-10-6-9-22-23-14-12-19(3)31-29(23)32-28(22)24/h4-16H,1-3H3/i1D3,2D3,3D3
InChIKeyQCXCITWQBYMVBO-GQALSZNTSA-N
MW423.56 g/mol
LogP7.79
Rot. Bonds5

About 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine

2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 176779211) has the molecular formula C29H22N2O and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
PubChem CID176779211
Molecular FormulaC29H22N2O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C([2H])([2H])[2H])ccc5ccccc45)c(C([2H])([2H])[2H])cn3)cccc12
InChIInChI=1S/C29H22N2O/c1-17-11-13-20-7-4-5-8-21(20)27(17)25-15-26(30-16-18(25)2)24-10-6-9-22-23-14-12-19(3)31-29(23)32-28(22)24/h4-16H,1-3H3/i1D3,2D3,3D3
InChIKeyQCXCITWQBYMVBO-GQALSZNTSA-N
XLogP7.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 157270726
2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2,4,6-tri(propan-2-yl)phenyl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176583675
8-[4-quinolin-5-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 176779455
8-[4-[4-[2,6-di(propan-2-yl)phenyl]-2-methyl-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 158754441
8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 158400173
8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 118880752
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
2-methyl-8-[5-methyl-4-(2-methyl-4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779482
2-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 153450230
trimethyl-[[2-naphtho[1,2-b][1]benzofuran-10-yl-5-(trideuteriomethyl)-4-pyridinyl]methyl]silane
CID 171724015
5-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-18-(trideuteriomethyl)-3-oxa-17-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 176823661
2-methyl-8-[5-methyl-4-(3-methylbutan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 166498835

Frequently Asked Questions

What is the IUPAC name of 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine (CID 176779211) is 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C([2H])([2H])[2H])ccc5ccccc45)c(C([2H])([2H])[2H])cn3)cccc12.
What is the InChIKey of 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
The InChIKey is QCXCITWQBYMVBO-GQALSZNTSA-N. The full InChI is InChI=1S/C29H22N2O/c1-17-11-13-20-7-4-5-8-21(20)27(17)25-15-26(30-16-18(25)2)24-10-6-9-22-23-14-12-19(3)31-29(23)32-28(22)24/h4-16H,1-3H3/i1D3,2D3,3D3.
What are the key properties of 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine?
2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 423.56 g/mol, XLogP of 7.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 176779211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).