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

C61H51F2N3O — CID 170931143

About 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

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 (PubChem CID 170931143) has the molecular formula C61H51F2N3O and a molecular weight of 889.15 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170931143
• Molecular Formula: C61H51F2N3O
• Molecular Weight: 889.15 g/mol
• Exact Mass: 888.46
• IUPAC Name: 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
• SMILES: [2H]c1cc(-c2ccccc2)c2c(oc3c(-c4cc(F)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c1F
• InChI: InChI=1S/C61H51F2N3O/c1-60(2,47-25-29-54(65-38-47)44-17-10-6-11-18-44)35-41-31-40(32-42(33-41)36-61(3,4)48-26-30-55(66-39-48)45-19-12-7-13-20-45)23-24-46-37-64-56(34-53(46)63)50-21-14-22-51-57-49(43-15-8-5-9-16-43)27-28-52(62)59(57)67-58(50)51/h5-22,25-34,37-39H,23-24,35-36H2,1-4H3/i23D2,24D2,28D,35D2,36D2
• InChIKey: IXSVMWHRKJAFTC-KZILHHRRSA-N
• XLogP: 15.54
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.15
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [2H]c1cc(-c2ccccc2)c2c(oc3c(-c4cc(F)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c1F.

What is the InChIKey of 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?

The InChIKey is IXSVMWHRKJAFTC-KZILHHRRSA-N. The full InChI is InChI=1S/C61H51F2N3O/c1-60(2,47-25-29-54(65-38-47)44-17-10-6-11-18-44)35-41-31-40(32-42(33-41)36-61(3,4)48-26-30-55(66-39-48)45-19-12-7-13-20-45)23-24-46-37-64-56(34-53(46)63)50-21-14-22-51-57-49(43-15-8-5-9-16-43)27-28-52(62)59(57)67-58(50)51/h5-22,25-34,37-39H,23-24,35-36H2,1-4H3/i23D2,24D2,28D,35D2,36D2.

What are the key properties of 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?

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 has a molecular weight of 889.15 g/mol, XLogP of 15.54, 13 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[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 is sourced from PubChem (CID 170931143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).