4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline

C64H62N4O — CID 171404902

IUPAC4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline
SMILES[2H]C([2H])([2H])c1cccc2cc3c(nc12)oc1c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C([2H])([2H])c4cc(CC(C)(C)c5ccc(-c6ccccc6)nc5)cc(CC(C)(C)c5ccc(-c6ccccc6)nc5)c4)cn2)cccc13
InChIInChI=1S/C64H62N4O/c1-42-17-15-22-48-34-55-53-23-16-24-54(60(53)69-61(55)68-59(42)48)58-35-50(38-62(2,3)4)49(39-65-58)26-25-43-31-44(36-63(5,6)51-27-29-56(66-40-51)46-18-11-9-12-19-46)33-45(32-43)37-64(7,8)52-28-30-57(67-41-52)47-20-13-10-14-21-47/h9-24,27-35,39-41H,25-26,36-38H2,1-8H3/i1D3,25D2,26D2,38D2
InChIKeyVERCFNCIBUABSZ-JPQHZMQFSA-N
MW912.28 g/mol
LogP16.04
Rot. Bonds14

About 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline

4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline (PubChem CID 171404902) has the molecular formula C64H62N4O and a molecular weight of 912.28 g/mol. Its IUPAC name is 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

Compound Name4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline
PubChem CID171404902
Molecular FormulaC64H62N4O
Molecular Weight912.28 g/mol
Exact Mass911.55
IUPAC Name4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline
SMILES[2H]C([2H])([2H])c1cccc2cc3c(nc12)oc1c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C([2H])([2H])c4cc(CC(C)(C)c5ccc(-c6ccccc6)nc5)cc(CC(C)(C)c5ccc(-c6ccccc6)nc5)c4)cn2)cccc13
InChIInChI=1S/C64H62N4O/c1-42-17-15-22-48-34-55-53-23-16-24-54(60(53)69-61(55)68-59(42)48)58-35-50(38-62(2,3)4)49(39-65-58)26-25-43-31-44(36-63(5,6)51-27-29-56(66-40-51)46-18-11-9-12-19-46)33-45(32-43)37-64(7,8)52-28-30-57(67-41-52)47-20-13-10-14-21-47/h9-24,27-35,39-41H,25-26,36-38H2,1-8H3/i1D3,25D2,26D2,38D2
InChIKeyVERCFNCIBUABSZ-JPQHZMQFSA-N
XLogP16.04
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.28
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline with MolForge

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Related Compounds

5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-naphtho[1,2-b][1]benzofuran-10-yl-4-(trideuteriomethyl)pyridine
CID 171405197
6-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[2-(trideuteriomethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 171405175
8-[5-[2-[3-[2-[6-(3-cyclopentylphenyl)-3-pyridinyl]-2-methylpropyl]-5-[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 171405119
8-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(trideuteriomethyl)-2-pyridinyl]-3-deuterio-1-phenyl-[1]benzofuro[2,3-c]pyridine
CID 171404753
5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-(1,1-dideuterio-2,2-dimethylpropyl)-9-fluorodibenzofuran-4-yl]-4-[2-(trideuteriomethyl)phenyl]pyridine
CID 171404877
5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-fluoro-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-4-yl]pyridine
CID 170930875
8-[5-(1,1-dideuterio-2,2-dimethylpropyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 168827971
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[7-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine
CID 156624479
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[2-(2,2-dimethylpropyl)naphtho[1,2-b][1]benzofuran-10-yl]-5-(trideuteriomethyl)pyridine
CID 161224185
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3-(trideuteriomethyl)-[1]benzofuro[3,2-h]quinoline
CID 172522951
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(3,15-dioxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20,23-undecaen-5-yl)-5-(trideuteriomethyl)pyridine
CID 153490155

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline?
The IUPAC name of 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline (CID 171404902) is 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline.
What is the SMILES notation for 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline?
The canonical SMILES for 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline is [2H]C([2H])([2H])c1cccc2cc3c(nc12)oc1c(-c2cc(C([2H])([2H])C(C)(C)C)c(C([2H])([2H])C([2H])([2H])c4cc(CC(C)(C)c5ccc(-c6ccccc6)nc5)cc(CC(C)(C)c5ccc(-c6ccccc6)nc5)c4)cn2)cccc13.
What is the InChIKey of 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline?
The InChIKey is VERCFNCIBUABSZ-JPQHZMQFSA-N. The full InChI is InChI=1S/C64H62N4O/c1-42-17-15-22-48-34-55-53-23-16-24-54(60(53)69-61(55)68-59(42)48)58-35-50(38-62(2,3)4)49(39-65-58)26-25-43-31-44(36-63(5,6)51-27-29-56(66-40-51)46-18-11-9-12-19-46)33-45(32-43)37-64(7,8)52-28-30-57(67-41-52)47-20-13-10-14-21-47/h9-24,27-35,39-41H,25-26,36-38H2,1-8H3/i1D3,25D2,26D2,38D2.
What are the key properties of 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline?
4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline has a molecular weight of 912.28 g/mol, XLogP of 16.04, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[3,5-bis[2-methyl-2-(6-phenyl-3-pyridinyl)propyl]phenyl]-1,1,2,2-tetradeuterioethyl]-4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 171404902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).