5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine

C63H54FN3O — CID 170930772

About 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine

5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine (PubChem CID 170930772) has the molecular formula C63H54FN3O and a molecular weight of 901.22 g/mol. Its IUPAC name is 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine
• PubChem CID: 170930772
• Molecular Formula: C63H54FN3O
• Molecular Weight: 901.22 g/mol
• Exact Mass: 900.51
• IUPAC Name: 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine
• SMILES: [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c(-c2ccc(C3CCCCC3)cc2)c1F
• InChI: InChI=1S/C63H54FN3O/c64-57-33-32-55-54-17-10-18-56(62(54)68-63(55)61(57)53-30-28-50(29-31-53)49-11-4-1-5-12-49)60-36-27-45(42-67-60)21-24-48-38-46(22-19-43-25-34-58(65-40-43)51-13-6-2-7-14-51)37-47(39-48)23-20-44-26-35-59(66-41-44)52-15-8-3-9-16-52/h2-3,6-10,13-18,25-42,49H,1,4-5,11-12,19-24H2/i19D2,20D2,21D2,22D2,23D2,24D2,33D
• InChIKey: JRQCMVIIUGNVRC-LMPXIPNVSA-N
• XLogP: 15.98
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.22
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine?

The IUPAC name of 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine (CID 170930772) is 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine.

What is the SMILES notation for 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine?

The canonical SMILES for 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine is [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])C([2H])([2H])c6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c(-c2ccc(C3CCCCC3)cc2)c1F.

What is the InChIKey of 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine?

The InChIKey is JRQCMVIIUGNVRC-LMPXIPNVSA-N. The full InChI is InChI=1S/C63H54FN3O/c64-57-33-32-55-54-17-10-18-56(62(54)68-63(55)61(57)53-30-28-50(29-31-53)49-11-4-1-5-12-49)60-36-27-45(42-67-60)21-24-48-38-46(22-19-43-25-34-58(65-40-43)51-13-6-2-7-14-51)37-47(39-48)23-20-44-26-35-59(66-41-44)52-15-8-3-9-16-52/h2-3,6-10,13-18,25-42,49H,1,4-5,11-12,19-24H2/i19D2,20D2,21D2,22D2,23D2,24D2,33D.

What are the key properties of 5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine?

5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine has a molecular weight of 901.22 g/mol, XLogP of 15.98, 14 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[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[6-(4-cyclohexylphenyl)-8-deuterio-7-fluorodibenzofuran-4-yl]pyridine is sourced from PubChem (CID 170930772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).