6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C67H59N5O — CID 171405175

IUPAC6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILES[2H]C([2H])([2H])c1ccccc1-c1ncc2oc3c(-c4cc(-c5ccccc5C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(CC(C)(C)c6ccc(-c7ccccc7)nc6)cc(CC(C)(C)c6ccc(-c7ccccc7)nc6)c5)cn4)cccc3c2n1
InChIInChI=1S/C67H59N5O/c1-44-18-13-15-24-54(44)58-37-61(56-26-17-27-57-63-62(73-64(56)57)43-71-65(72-63)55-25-16-14-19-45(55)2)68-40-51(58)29-28-46-34-47(38-66(3,4)52-30-32-59(69-41-52)49-20-9-7-10-21-49)36-48(35-46)39-67(5,6)53-31-33-60(70-42-53)50-22-11-8-12-23-50/h7-27,30-37,40-43H,28-29,38-39H2,1-6H3/i1D3,2D3,28D2,29D2
InChIKeyGCMDUCMUOMHWJZ-XEOHUMHOSA-N
MW960.30 g/mol
LogP16.34
Rot. Bonds16

About 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 171405175) has the molecular formula C67H59N5O and a molecular weight of 960.30 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID171405175
Molecular FormulaC67H59N5O
Molecular Weight960.30 g/mol
Exact Mass959.53
IUPAC Name6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
SMILES[2H]C([2H])([2H])c1ccccc1-c1ncc2oc3c(-c4cc(-c5ccccc5C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(CC(C)(C)c6ccc(-c7ccccc7)nc6)cc(CC(C)(C)c6ccc(-c7ccccc7)nc6)c5)cn4)cccc3c2n1
InChIInChI=1S/C67H59N5O/c1-44-18-13-15-24-54(44)58-37-61(56-26-17-27-57-63-62(73-64(56)57)43-71-65(72-63)55-25-16-14-19-45(55)2)68-40-51(58)29-28-46-34-47(38-66(3,4)52-30-32-59(69-41-52)49-20-9-7-10-21-49)36-48(35-46)39-67(5,6)53-31-33-60(70-42-53)50-22-11-8-12-23-50/h7-27,30-37,40-43H,28-29,38-39H2,1-6H3/i1D3,2D3,28D2,29D2
InChIKeyGCMDUCMUOMHWJZ-XEOHUMHOSA-N
XLogP16.34
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.30
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine with MolForge

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Related Compounds

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-(1,1-dideuterio-2,2-dimethylpropyl)-9-fluorodibenzofuran-4-yl]-4-[2-(trideuteriomethyl)phenyl]pyridine
CID 171404877
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(trideuteriomethyl)pyridine
CID 171405197
4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline
CID 171404902
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-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-3-deuterio-1-phenyl-[1]benzofuro[2,3-c]pyridine
CID 171404753
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(3H-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
CID 171404836
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(1,1,3,3-tetradeuterio-6,6-dimethyl-2H-cyclopenta[c]fluoren-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine
CID 171404971
6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
CID 171405241
5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine
CID 171405169
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-dibenzofuran-3-ylpyridine
CID 171404793
5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(7-deuterio-6-fluoro-9-phenyldibenzofuran-4-yl)-4-fluoropyridine
CID 170931143
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(3H-dibenzothiophen-3-id-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
CID 171404727

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 171405175) is 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is [2H]C([2H])([2H])c1ccccc1-c1ncc2oc3c(-c4cc(-c5ccccc5C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(CC(C)(C)c6ccc(-c7ccccc7)nc6)cc(CC(C)(C)c6ccc(-c7ccccc7)nc6)c5)cn4)cccc3c2n1.
What is the InChIKey of 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is GCMDUCMUOMHWJZ-XEOHUMHOSA-N. The full InChI is InChI=1S/C67H59N5O/c1-44-18-13-15-24-54(44)58-37-61(56-26-17-27-57-63-62(73-64(56)57)43-71-65(72-63)55-25-16-14-19-45(55)2)68-40-51(58)29-28-46-34-47(38-66(3,4)52-30-32-59(69-41-52)49-20-9-7-10-21-49)36-48(35-46)39-67(5,6)53-31-33-60(70-42-53)50-22-11-8-12-23-50/h7-27,30-37,40-43H,28-29,38-39H2,1-6H3/i1D3,2D3,28D2,29D2.
What are the key properties of 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?
6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 960.30 g/mol, XLogP of 16.34, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 171405175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).