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]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile

C58H44N4O — CID 170931150

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]-4-deuterio-2-phenyldibenzofuran-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]-2-pyridinyl]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile (PubChem CID 170931150) has the molecular formula C58H44N4O and a molecular weight of 826.10 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]-4-deuterio-2-phenyldibenzofuran-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]-2-pyridinyl]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile
• PubChem CID: 170931150
• Molecular Formula: C58H44N4O
• Molecular Weight: 826.10 g/mol
• Exact Mass: 825.43
• 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]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile
• SMILES: [2H]c1c(C#N)c(-c2ccccc2)cc2c1oc1c(-c3ccc(C([2H])([2H])C([2H])([2H])c4cc(C([2H])([2H])C([2H])([2H])c5ccc(-c6ccccc6)nc5)cc(C([2H])([2H])C([2H])([2H])c5ccc(-c6ccccc6)nc5)c4)cn3)cccc12
• InChI: InChI=1S/C58H44N4O/c59-36-49-34-57-53(35-52(49)46-11-4-1-5-12-46)50-17-10-18-51(58(50)63-57)56-30-27-42(39-62-56)21-24-45-32-43(22-19-40-25-28-54(60-37-40)47-13-6-2-7-14-47)31-44(33-45)23-20-41-26-29-55(61-38-41)48-15-8-3-9-16-48/h1-18,25-35,37-39H,19-24H2/i19D2,20D2,21D2,22D2,23D2,24D2,34D
• InChIKey: XVTAYEKBEJHCGV-LEKWMHRUSA-N
• XLogP: 13.67
• 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	826.10
LogP ≤ 5	13.67
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]-4-deuterio-2-phenyldibenzofuran-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]-2-pyridinyl]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile (CID 170931150) 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]-4-deuterio-2-phenyldibenzofuran-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]-2-pyridinyl]-4-deuterio-2-phenyldibenzofuran-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]-2-pyridinyl]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile is [2H]c1c(C#N)c(-c2ccccc2)cc2c1oc1c(-c3ccc(C([2H])([2H])C([2H])([2H])c4cc(C([2H])([2H])C([2H])([2H])c5ccc(-c6ccccc6)nc5)cc(C([2H])([2H])C([2H])([2H])c5ccc(-c6ccccc6)nc5)c4)cn3)cccc12.

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]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile?

The InChIKey is XVTAYEKBEJHCGV-LEKWMHRUSA-N. The full InChI is InChI=1S/C58H44N4O/c59-36-49-34-57-53(35-52(49)46-11-4-1-5-12-46)50-17-10-18-51(58(50)63-57)56-30-27-42(39-62-56)21-24-45-32-43(22-19-40-25-28-54(60-37-40)47-13-6-2-7-14-47)31-44(33-45)23-20-41-26-29-55(61-38-41)48-15-8-3-9-16-48/h1-18,25-35,37-39H,19-24H2/i19D2,20D2,21D2,22D2,23D2,24D2,34D.

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]-4-deuterio-2-phenyldibenzofuran-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]-2-pyridinyl]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile has a molecular weight of 826.10 g/mol, XLogP of 13.67, 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]-4-deuterio-2-phenyldibenzofuran-3-carbonitrile is sourced from PubChem (CID 170931150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).