6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile

C58H50N4O — CID 170930999

About 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile (PubChem CID 170930999) has the molecular formula C58H50N4O and a molecular weight of 834.16 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile
• PubChem CID: 170930999
• Molecular Formula: C58H50N4O
• Molecular Weight: 834.16 g/mol
• Exact Mass: 833.49
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile
• SMILES: [2H]c1cc2c(oc3c(-c4cc(C5([2H])CCCCC5)c(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([2H])c1C#N
• InChI: InChI=1S/C58H50N4O/c59-36-45-24-28-50-51-17-10-18-52(58(51)63-57(50)34-45)56-35-53(46-11-4-1-5-12-46)49(39-62-56)27-23-44-32-42(21-19-40-25-29-54(60-37-40)47-13-6-2-7-14-47)31-43(33-44)22-20-41-26-30-55(61-38-41)48-15-8-3-9-16-48/h2-3,6-10,13-18,24-26,28-35,37-39,46H,1,4-5,11-12,19-23,27H2/i19D2,20D2,21D2,22D2,23D2,24D,27D2,34D,46D
• InChIKey: VLNHEWHFRIXJEV-OMKIZQFKSA-N
• XLogP: 14.05
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.16
LogP ≤ 5	14.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile?

The IUPAC name of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile (CID 170930999) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile.

What is the SMILES notation for 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile?

The canonical SMILES for 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile is [2H]c1cc2c(oc3c(-c4cc(C5([2H])CCCCC5)c(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([2H])c1C#N.

What is the InChIKey of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile?

The InChIKey is VLNHEWHFRIXJEV-OMKIZQFKSA-N. The full InChI is InChI=1S/C58H50N4O/c59-36-45-24-28-50-51-17-10-18-52(58(51)63-57(50)34-45)56-35-53(46-11-4-1-5-12-46)49(39-62-56)27-23-44-32-42(21-19-40-25-29-54(60-37-40)47-13-6-2-7-14-47)31-43(33-44)22-20-41-26-30-55(61-38-41)48-15-8-3-9-16-48/h2-3,6-10,13-18,24-26,28-35,37-39,46H,1,4-5,11-12,19-23,27H2/i19D2,20D2,21D2,22D2,23D2,24D,27D2,34D,46D.

What are the key properties of 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile?

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile has a molecular weight of 834.16 g/mol, XLogP of 14.05, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1-deuteriocyclohexyl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile is sourced from PubChem (CID 170930999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).