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

C67H64FN3O — CID 171404877

IUPAC5-[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
SMILES[2H]c1c(C([2H])([2H])C(C)(C)C)cc2oc3c(-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)cccc3c2c1F
InChIInChI=1S/C67H64FN3O/c1-44-18-15-16-23-54(44)57-37-61(55-24-17-25-56-63-58(68)35-48(38-65(2,3)4)36-62(63)72-64(55)56)69-41-51(57)27-26-45-32-46(39-66(5,6)52-28-30-59(70-42-52)49-19-11-9-12-20-49)34-47(33-45)40-67(7,8)53-29-31-60(71-43-53)50-21-13-10-14-22-50/h9-25,28-37,41-43H,26-27,38-40H2,1-8H3/i1D3,26D2,27D2,35D,38D2
InChIKeyRVXQHXUPDFFYMJ-DGZRSMKMSA-N
MW956.33 g/mol
LogP17.30
Rot. Bonds15

About 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

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 (PubChem CID 171404877) has the molecular formula C67H64FN3O and a molecular weight of 956.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID171404877
Molecular FormulaC67H64FN3O
Molecular Weight956.33 g/mol
Exact Mass955.57
IUPAC Name5-[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
SMILES[2H]c1c(C([2H])([2H])C(C)(C)C)cc2oc3c(-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)cccc3c2c1F
InChIInChI=1S/C67H64FN3O/c1-44-18-15-16-23-54(44)57-37-61(55-24-17-25-56-63-58(68)35-48(38-65(2,3)4)36-62(63)72-64(55)56)69-41-51(57)27-26-45-32-46(39-66(5,6)52-28-30-59(70-42-52)49-19-11-9-12-20-49)34-47(33-45)40-67(7,8)53-29-31-60(71-43-53)50-21-13-10-14-22-50/h9-25,28-37,41-43H,26-27,38-40H2,1-8H3/i1D3,26D2,27D2,35D,38D2
InChIKeyRVXQHXUPDFFYMJ-DGZRSMKMSA-N
XLogP17.30
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.33
LogP ≤ 517.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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-dibenzofuran-3-id-2-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine;iridium(3+)
CID 171404836
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-(1,1,3,3-tetradeuterio-6,6-dimethyl-2H-cyclopenta[c]fluoren-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine
CID 171404971
5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine
CID 170930875
2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 170931237
4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine
CID 170931048

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c(C([2H])([2H])C(C)(C)C)cc2oc3c(-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)cccc3c2c1F.
What is the InChIKey of 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?
The InChIKey is RVXQHXUPDFFYMJ-DGZRSMKMSA-N. The full InChI is InChI=1S/C67H64FN3O/c1-44-18-15-16-23-54(44)57-37-61(55-24-17-25-56-63-58(68)35-48(38-65(2,3)4)36-62(63)72-64(55)56)69-41-51(57)27-26-45-32-46(39-66(5,6)52-28-30-59(70-42-52)49-19-11-9-12-20-49)34-47(33-45)40-67(7,8)53-29-31-60(71-43-53)50-21-13-10-14-22-50/h9-25,28-37,41-43H,26-27,38-40H2,1-8H3/i1D3,26D2,27D2,35D,38D2.
What are the key properties of 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?
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 has a molecular weight of 956.33 g/mol, XLogP of 17.30, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171404877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).