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

C57H50N4O — CID 170931334

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile (PubChem CID 170931334) has the molecular formula C57H50N4O and a molecular weight of 828.18 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-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-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile
• PubChem CID: 170931334
• Molecular Formula: C57H50N4O
• Molecular Weight: 828.18 g/mol
• Exact Mass: 827.53
• IUPAC Name: 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile
• SMILES: [2H]c1cc2c(oc3c(-c4cc(C([2H])(C)C)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C([2H])([2H])[2H])cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C([2H])([2H])[2H])c5)cn4)cccc32)c([2H])c1C#N
• InChI: InChI=1S/C57H50N4O/c1-37(2)52-32-55(51-17-11-16-50-49-25-21-43(33-58)31-56(49)62-57(50)51)61-36-48(52)24-20-42-29-40(18-22-46-34-59-53(26-38(46)3)44-12-7-5-8-13-44)28-41(30-42)19-23-47-35-60-54(27-39(47)4)45-14-9-6-10-15-45/h5-17,21,25-32,34-37H,18-20,22-24H2,1-4H3/i3D3,4D3,18D2,19D2,20D2,21D,22D2,23D2,24D2,31D,37D
• InChIKey: HSWNRPUPRUSHIV-UPIPDCSHSA-N
• XLogP: 13.74
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.18
LogP ≤ 5	13.74
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-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-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-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile (CID 170931334) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-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-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-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-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile is [2H]c1cc2c(oc3c(-c4cc(C([2H])(C)C)c(C([2H])([2H])C([2H])([2H])c5cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C([2H])([2H])[2H])cc(C([2H])([2H])C([2H])([2H])c6cnc(-c7ccccc7)cc6C([2H])([2H])[2H])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-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile?

The InChIKey is HSWNRPUPRUSHIV-UPIPDCSHSA-N. The full InChI is InChI=1S/C57H50N4O/c1-37(2)52-32-55(51-17-11-16-50-49-25-21-43(33-58)31-56(49)62-57(50)51)61-36-48(52)24-20-42-29-40(18-22-46-34-59-53(26-38(46)3)44-12-7-5-8-13-44)28-41(30-42)19-23-47-35-60-54(27-39(47)4)45-14-9-6-10-15-45/h5-17,21,25-32,34-37H,18-20,22-24H2,1-4H3/i3D3,4D3,18D2,19D2,20D2,21D,22D2,23D2,24D2,31D,37D.

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-[6-phenyl-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile has a molecular weight of 828.18 g/mol, XLogP of 13.74, 15 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-4-(trideuteriomethyl)-3-pyridinyl]ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile is sourced from PubChem (CID 170931334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).