8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

C70H72N4O — CID 159409833

IUPAC8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C5([2H])CCC(C)(C)CC5)c(C([2H])([2H])[2H])c4)c(CC([2H])([2H])C45CC6CC(CCc7ccc(-c8ccccc8)nc7)(CC(C([2H])([2H])Cc7ccc(-c8ccccc8)nc7)(C6)C4)C5)cn3)cccc12
InChIInChI=1S/C70H72N4O/c1-47-36-55(21-23-57(47)52-28-31-67(3,4)32-29-52)61-37-64(60-17-11-16-58-59-22-18-48(2)74-66(59)75-65(58)60)73-43-56(61)30-35-70-40-51-38-68(45-70,33-26-49-19-24-62(71-41-49)53-12-7-5-8-13-53)44-69(39-51,46-70)34-27-50-20-25-63(72-42-50)54-14-9-6-10-15-54/h5-25,36-37,41-43,51-52H,26-35,38-40,44-46H2,1-4H3/i1D3,2D3,33D2,35D2,52D
InChIKeyRMXKXSBEHPDEBN-MGOCTRPISA-N
MW996.44 g/mol
LogP18.29
Rot. Bonds16

About 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine

8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (PubChem CID 159409833) has the molecular formula C70H72N4O and a molecular weight of 996.44 g/mol. Its IUPAC name is 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
PubChem CID159409833
Molecular FormulaC70H72N4O
Molecular Weight996.44 g/mol
Exact Mass995.64
IUPAC Name8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C5([2H])CCC(C)(C)CC5)c(C([2H])([2H])[2H])c4)c(CC([2H])([2H])C45CC6CC(CCc7ccc(-c8ccccc8)nc7)(CC(C([2H])([2H])Cc7ccc(-c8ccccc8)nc7)(C6)C4)C5)cn3)cccc12
InChIInChI=1S/C70H72N4O/c1-47-36-55(21-23-57(47)52-28-31-67(3,4)32-29-52)61-37-64(60-17-11-16-58-59-22-18-48(2)74-66(59)75-65(58)60)73-43-56(61)30-35-70-40-51-38-68(45-70,33-26-49-19-24-62(71-41-49)53-12-7-5-8-13-53)44-69(39-51,46-70)34-27-50-20-25-63(72-42-50)54-14-9-6-10-15-54/h5-25,36-37,41-43,51-52H,26-35,38-40,44-46H2,1-4H3/i1D3,2D3,33D2,35D2,52D
InChIKeyRMXKXSBEHPDEBN-MGOCTRPISA-N
XLogP18.29
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.44
LogP ≤ 518.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

8-[5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 158511227
2-dibenzofuran-4-yl-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]pyridine
CID 159023899
8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]cyclohexyl]ethyl]-4-(trideuteriomethyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine
CID 158586351
5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-4-methyl-2-phenylpyridine
CID 159023898
5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-(3-phenylphenyl)pyridine
CID 159023900
8-[5-[2-[3-[2-[6-(3-cyclopentylphenyl)-3-pyridinyl]-2-methylpropyl]-5-[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 171405119
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-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine
CID 176779211
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
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)phenyl]-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1-dideuterio-2-[6-[4-(trideuteriomethyl)phenyl]-3-pyridinyl]ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 161197258
8-[4-quinolin-5-yl-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 176779455
4-(3-deuteriospiro[5.5]undecan-3-yl)-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)-5-(trideuteriomethyl)pyridine
CID 176846616

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine (CID 159409833) is 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccc(C5([2H])CCC(C)(C)CC5)c(C([2H])([2H])[2H])c4)c(CC([2H])([2H])C45CC6CC(CCc7ccc(-c8ccccc8)nc7)(CC(C([2H])([2H])Cc7ccc(-c8ccccc8)nc7)(C6)C4)C5)cn3)cccc12.
What is the InChIKey of 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
The InChIKey is RMXKXSBEHPDEBN-MGOCTRPISA-N. The full InChI is InChI=1S/C70H72N4O/c1-47-36-55(21-23-57(47)52-28-31-67(3,4)32-29-52)61-37-64(60-17-11-16-58-59-22-18-48(2)74-66(59)75-65(58)60)73-43-56(61)30-35-70-40-51-38-68(45-70,33-26-49-19-24-62(71-41-49)53-12-7-5-8-13-53)44-69(39-51,46-70)34-27-50-20-25-63(72-42-50)54-14-9-6-10-15-54/h5-25,36-37,41-43,51-52H,26-35,38-40,44-46H2,1-4H3/i1D3,2D3,33D2,35D2,52D.
What are the key properties of 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine?
8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine has a molecular weight of 996.44 g/mol, XLogP of 18.29, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-3-(trideuteriomethyl)phenyl]-5-[2,2-dideuterio-2-[3-[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(6-phenyl-3-pyridinyl)ethyl]-1-adamantyl]ethyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 159409833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).