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

C60H53N3O — CID 171405197

About 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

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 (PubChem CID 171405197) has the molecular formula C60H53N3O and a molecular weight of 839.15 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-naphtho[1,2-b][1]benzofuran-10-yl-4-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 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
• PubChem CID: 171405197
• Molecular Formula: C60H53N3O
• Molecular Weight: 839.15 g/mol
• Exact Mass: 838.46
• IUPAC Name: 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
• SMILES: [2H]C([2H])([2H])c1cc(-c2cccc3c2oc2c4ccccc4ccc32)ncc1C([2H])([2H])C([2H])([2H])c1cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)c1
• InChI: InChI=1S/C60H53N3O/c1-40-31-56(53-22-14-21-51-52-28-25-44-15-12-13-20-50(44)57(52)64-58(51)53)61-37-47(40)24-23-41-32-42(35-59(2,3)48-26-29-54(62-38-48)45-16-8-6-9-17-45)34-43(33-41)36-60(4,5)49-27-30-55(63-39-49)46-18-10-7-11-19-46/h6-22,25-34,37-39H,23-24,35-36H2,1-5H3/i1D3,23D2,24D2
• InChIKey: SHYVBMABBFYFFW-XDUQXGGHSA-N
• XLogP: 15.06
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.15
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-naphtho[1,2-b][1]benzofuran-10-yl-4-(trideuteriomethyl)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-naphtho[1,2-b][1]benzofuran-10-yl-4-(trideuteriomethyl)pyridine (CID 171405197) is 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.

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-naphtho[1,2-b][1]benzofuran-10-yl-4-(trideuteriomethyl)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-naphtho[1,2-b][1]benzofuran-10-yl-4-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1cc(-c2cccc3c2oc2c4ccccc4ccc32)ncc1C([2H])([2H])C([2H])([2H])c1cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)cc(CC(C)(C)c2ccc(-c3ccccc3)nc2)c1.

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-naphtho[1,2-b][1]benzofuran-10-yl-4-(trideuteriomethyl)pyridine?

The InChIKey is SHYVBMABBFYFFW-XDUQXGGHSA-N. The full InChI is InChI=1S/C60H53N3O/c1-40-31-56(53-22-14-21-51-52-28-25-44-15-12-13-20-50(44)57(52)64-58(51)53)61-37-47(40)24-23-41-32-42(35-59(2,3)48-26-29-54(62-38-48)45-16-8-6-9-17-45)34-43(33-41)36-60(4,5)49-27-30-55(63-39-49)46-18-10-7-11-19-46/h6-22,25-34,37-39H,23-24,35-36H2,1-5H3/i1D3,23D2,24D2.

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-naphtho[1,2-b][1]benzofuran-10-yl-4-(trideuteriomethyl)pyridine?

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 has a molecular weight of 839.15 g/mol, XLogP of 15.06, 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[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 is sourced from PubChem (CID 171405197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).