6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile

C58H52N4O — CID 170930644

IUPAC6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile
SMILES[2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C(C)(C)c5cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c([2H])c1C#N
InChIInChI=1S/C58H52N4O/c1-56(2,45-22-26-51(61-37-45)43-14-9-7-10-15-43)33-41-28-42(34-57(3,4)46-23-27-52(62-38-46)44-16-11-8-12-17-44)30-47(29-41)58(5,6)32-40-21-25-53(60-36-40)50-19-13-18-49-48-24-20-39(35-59)31-54(48)63-55(49)50/h7-31,36-38H,32-34H2,1-6H3/i20D,31D,32D2,33D2,34D2
InChIKeySVXPLTXSAKJDLI-JWKVHCISSA-N
MW829.13 g/mol
LogP14.20
Rot. Bonds12

About 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile

6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile (PubChem CID 170930644) has the molecular formula C58H52N4O and a molecular weight of 829.13 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile
PubChem CID170930644
Molecular FormulaC58H52N4O
Molecular Weight829.13 g/mol
Exact Mass828.46
IUPAC Name6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile
SMILES[2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C(C)(C)c5cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c([2H])c1C#N
InChIInChI=1S/C58H52N4O/c1-56(2,45-22-26-51(61-37-45)43-14-9-7-10-15-43)33-41-28-42(34-57(3,4)46-23-27-52(62-38-46)44-16-11-8-12-17-44)30-47(29-41)58(5,6)32-40-21-25-53(60-36-40)50-19-13-18-49-48-24-20-39(35-59)31-54(48)63-55(49)50/h7-31,36-38H,32-34H2,1-6H3/i20D,31D,32D2,33D2,34D2
InChIKeySVXPLTXSAKJDLI-JWKVHCISSA-N
XLogP14.20
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.13
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile with MolForge

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Related Compounds

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
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
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
2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-[8-deuterio-6-(1,1-dideuterio-2,2-dimethylpropyl)-7-fluorodibenzofuran-4-yl]-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 170931237
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-cyclohexyl-2-pyridinyl]dibenzofuran-3-carbonitrile
CID 170931006
5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(7-deuterio-6-fluoro-9-phenyldibenzofuran-4-yl)-4-fluoropyridine
CID 170931143
5-tert-butyl-2-dibenzofuran-4-ylpyridine
CID 176637514
6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile
CID 170930834
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]-2,4-dideuterio-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
CID 170930690
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-naphtho[2,1-b][1]benzofuran-8-yl-3-pyridinyl)pyridine
CID 166044166
4-methyl-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]pyridine
CID 170931029
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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile?
The IUPAC name of 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile (CID 170930644) is 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile.
What is the SMILES notation for 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile?
The canonical SMILES for 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile is [2H]c1cc2c(oc3c(-c4ccc(C([2H])([2H])C(C)(C)c5cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)cc(C([2H])([2H])C(C)(C)c6ccc(-c7ccccc7)nc6)c5)cn4)cccc32)c([2H])c1C#N.
What is the InChIKey of 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile?
The InChIKey is SVXPLTXSAKJDLI-JWKVHCISSA-N. The full InChI is InChI=1S/C58H52N4O/c1-56(2,45-22-26-51(61-37-45)43-14-9-7-10-15-43)33-41-28-42(34-57(3,4)46-23-27-52(62-38-46)44-16-11-8-12-17-44)30-47(29-41)58(5,6)32-40-21-25-53(60-36-40)50-19-13-18-49-48-24-20-39(35-59)31-54(48)63-55(49)50/h7-31,36-38H,32-34H2,1-6H3/i20D,31D,32D2,33D2,34D2.
What are the key properties of 6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile?
6-[5-[2-[3,5-bis[1,1-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile has a molecular weight of 829.13 g/mol, XLogP of 14.20, 12 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-dideuterio-2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1-dideuterio-2-methylpropyl]-2-pyridinyl]-2,4-dideuteriodibenzofuran-3-carbonitrile is sourced from PubChem (CID 170930644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).