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

C38H38N2O — CID 158754441

IUPAC8-[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
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C)cc(-c5c(C(C)C)cccc5C(C)C)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)cccc12
InChIInChI=1S/C38H38N2O/c1-21(2)28-11-9-12-29(22(3)4)36(28)27-17-23(5)35(24(6)18-27)33-19-34(39-20-25(33)7)32-14-10-13-30-31-16-15-26(8)40-38(31)41-37(30)32/h9-22H,1-8H3/i5D3,7D3,8D3
InChIKeyXMVICXDIEGJVTN-AQGFJDDLSA-N
MW547.79 g/mol
LogP10.86
Rot. Bonds8

About 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

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 (PubChem CID 158754441) has the molecular formula C38H38N2O and a molecular weight of 547.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID158754441
Molecular FormulaC38H38N2O
Molecular Weight547.79 g/mol
Exact Mass547.35
IUPAC Name8-[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
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C)cc(-c5c(C(C)C)cccc5C(C)C)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)cccc12
InChIInChI=1S/C38H38N2O/c1-21(2)28-11-9-12-29(22(3)4)36(28)27-17-23(5)35(24(6)18-27)33-19-34(39-20-25(33)7)32-14-10-13-30-31-16-15-26(8)40-38(31)41-37(30)32/h9-22H,1-8H3/i5D3,7D3,8D3
InChIKeyXMVICXDIEGJVTN-AQGFJDDLSA-N
XLogP10.86
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.79
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 118880752
2-(trideuteriomethyl)-8-[5-(trideuteriomethyl)-4-[2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779211
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
8-[4-quinolin-5-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 176779455
8-[4-(1,1-dideuterioethyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 157270726
2-methyl-8-[5-methyl-4-(3-methylbutan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 166498835
2-methyl-8-[5-methyl-4-(2-methyl-4-phenylnaphthalen-1-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779482
8-[4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 158400173
[4-(2-deuteriopropan-2-yl)-6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]-trimethylgermane
CID 170531828
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-[2,6-di(propan-2-yl)phenyl]-8-[4-methyl-5-(3-methylpentan-3-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 168827731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C)cc(-c5c(C(C)C)cccc5C(C)C)cc4C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn3)cccc12.
What is the InChIKey of 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?
The InChIKey is XMVICXDIEGJVTN-AQGFJDDLSA-N. The full InChI is InChI=1S/C38H38N2O/c1-21(2)28-11-9-12-29(22(3)4)36(28)27-17-23(5)35(24(6)18-27)33-19-34(39-20-25(33)7)32-14-10-13-30-31-16-15-26(8)40-38(31)41-37(30)32/h9-22H,1-8H3/i5D3,7D3,8D3.
What are the key properties of 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?
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 has a molecular weight of 547.79 g/mol, XLogP of 10.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158754441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).