4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine

C53H44FN3O — CID 170931029

About 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine

4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (PubChem CID 170931029) has the molecular formula C53H44FN3O and a molecular weight of 770.03 g/mol. Its IUPAC name is 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• PubChem CID: 170931029
• Molecular Formula: C53H44FN3O
• Molecular Weight: 770.03 g/mol
• Exact Mass: 769.42
• IUPAC Name: 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
• SMILES: [2H]C([2H])(c1ccc(-c2cccc3c2oc2cc(F)ccc23)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3ccccc3)cc2C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3ccccc3)cc2C)c1
• InChI: InChI=1S/C53H44FN3O/c1-35-26-50(41-10-5-3-6-11-41)56-33-43(35)21-18-39-28-38(29-40(30-39)19-22-44-34-57-51(27-36(44)2)42-12-7-4-8-13-42)17-16-37-20-25-49(55-32-37)48-15-9-14-47-46-24-23-45(54)31-52(46)58-53(47)48/h3-15,20,23-34H,16-19,21-22H2,1-2H3/i16D2,17D2,18D2,19D2,21D2,22D2
• InChIKey: RRDOULLBKRGIKW-GQQHFCETSA-N
• XLogP: 12.88
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.03
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

The IUPAC name of 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine (CID 170931029) is 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine.

What is the SMILES notation for 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

The canonical SMILES for 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is [2H]C([2H])(c1ccc(-c2cccc3c2oc2cc(F)ccc23)nc1)C([2H])([2H])c1cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3ccccc3)cc2C)cc(C([2H])([2H])C([2H])([2H])c2cnc(-c3ccccc3)cc2C)c1.

What is the InChIKey of 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

The InChIKey is RRDOULLBKRGIKW-GQQHFCETSA-N. The full InChI is InChI=1S/C53H44FN3O/c1-35-26-50(41-10-5-3-6-11-41)56-33-43(35)21-18-39-28-38(29-40(30-39)19-22-44-34-57-51(27-36(44)2)42-12-7-4-8-13-42)17-16-37-20-25-49(55-32-37)48-15-9-14-47-46-24-23-45(54)31-52(46)58-53(47)48/h3-15,20,23-34H,16-19,21-22H2,1-2H3/i16D2,17D2,18D2,19D2,21D2,22D2.

What are the key properties of 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine?

4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine has a molecular weight of 770.03 g/mol, XLogP of 12.88, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine is sourced from PubChem (CID 170931029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).