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

C57H48N4O — CID 170930787

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

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile (PubChem CID 170930787) has the molecular formula C57H48N4O and a molecular weight of 818.12 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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile
• PubChem CID: 170930787
• Molecular Formula: C57H48N4O
• Molecular Weight: 818.12 g/mol
• Exact Mass: 817.46
• 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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile
• SMILES: [2H]C1(c2ccc3c(oc4c(-c5ccc(C([2H])([2H])C([2H])([2H])c6cc(C([2H])([2H])C([2H])([2H])c7ccc(-c8ccccc8)nc7)cc(C([2H])([2H])C([2H])([2H])c7ccc(-c8ccccc8)nc7)c6)cn5)cccc43)c2C#N)CCCC1
• InChI: InChI=1S/C57H48N4O/c58-35-52-48(45-10-7-8-11-45)27-28-50-49-16-9-17-51(56(49)62-57(50)52)55-31-26-41(38-61-55)20-23-44-33-42(21-18-39-24-29-53(59-36-39)46-12-3-1-4-13-46)32-43(34-44)22-19-40-25-30-54(60-37-40)47-14-5-2-6-15-47/h1-6,9,12-17,24-34,36-38,45H,7-8,10-11,18-23H2/i18D2,19D2,20D2,21D2,22D2,23D2,45D
• InChIKey: GPBIMHNIHJNKAH-MDLQSHMYSA-N
• XLogP: 13.66
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.12
LogP ≤ 5	13.66
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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile (CID 170930787) is 6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile is [2H]C1(c2ccc3c(oc4c(-c5ccc(C([2H])([2H])C([2H])([2H])c6cc(C([2H])([2H])C([2H])([2H])c7ccc(-c8ccccc8)nc7)cc(C([2H])([2H])C([2H])([2H])c7ccc(-c8ccccc8)nc7)c6)cn5)cccc43)c2C#N)CCCC1.

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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile?

The InChIKey is GPBIMHNIHJNKAH-MDLQSHMYSA-N. The full InChI is InChI=1S/C57H48N4O/c58-35-52-48(45-10-7-8-11-45)27-28-50-49-16-9-17-51(56(49)62-57(50)52)55-31-26-41(38-61-55)20-23-44-33-42(21-18-39-24-29-53(59-36-39)46-12-3-1-4-13-46)32-43(34-44)22-19-40-25-30-54(60-37-40)47-14-5-2-6-15-47/h1-6,9,12-17,24-34,36-38,45H,7-8,10-11,18-23H2/i18D2,19D2,20D2,21D2,22D2,23D2,45D.

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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile?

6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile has a molecular weight of 818.12 g/mol, XLogP of 13.66, 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]-2-pyridinyl]-3-(1-deuteriocyclopentyl)dibenzofuran-4-carbonitrile is sourced from PubChem (CID 170930787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).