5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine

C67H58N4O — CID 171405169

IUPAC5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine
SMILES[2H]c1ccc2oc3c(-c4cc(-c5ccccc5C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(CC6(c7ccc(-c8ccccc8)nc7)CCCC6)cc(CC6(c7ccc(-c8ccccc8)nc7)CCCC6)c5)cn4)cccc3c2c1[N+]#[C-]
InChIInChI=1S/C67H58N4O/c1-46-17-9-10-22-55(46)58-40-62(56-23-15-24-57-64-61(68-2)25-16-26-63(64)72-65(56)57)69-43-52(58)28-27-47-37-48(41-66(33-11-12-34-66)53-29-31-59(70-44-53)50-18-5-3-6-19-50)39-49(38-47)42-67(35-13-14-36-67)54-30-32-60(71-45-54)51-20-7-4-8-21-51/h3-10,15-26,29-32,37-40,43-45H,11-14,27-28,33-36,41-42H2,1H3/i1D3,25D,27D2,28D2
InChIKeyKPDRJTKKAKNYKE-KDPBXAPLSA-N
MW943.28 g/mol
LogP17.19
Rot. Bonds14

About 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine

5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine (PubChem CID 171405169) has the molecular formula C67H58N4O and a molecular weight of 943.28 g/mol. Its IUPAC name is 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine.

Molecular Properties

Compound Name5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine
PubChem CID171405169
Molecular FormulaC67H58N4O
Molecular Weight943.28 g/mol
Exact Mass942.51
IUPAC Name5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine
SMILES[2H]c1ccc2oc3c(-c4cc(-c5ccccc5C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(CC6(c7ccc(-c8ccccc8)nc7)CCCC6)cc(CC6(c7ccc(-c8ccccc8)nc7)CCCC6)c5)cn4)cccc3c2c1[N+]#[C-]
InChIInChI=1S/C67H58N4O/c1-46-17-9-10-22-55(46)58-40-62(56-23-15-24-57-64-61(68-2)25-16-26-63(64)72-65(56)57)69-43-52(58)28-27-47-37-48(41-66(33-11-12-34-66)53-29-31-59(70-44-53)50-18-5-3-6-19-50)39-49(38-47)42-67(35-13-14-36-67)54-30-32-60(71-45-54)51-20-7-4-8-21-51/h3-10,15-26,29-32,37-40,43-45H,11-14,27-28,33-36,41-42H2,1H3/i1D3,25D,27D2,28D2
InChIKeyKPDRJTKKAKNYKE-KDPBXAPLSA-N
XLogP17.19
TPSA56.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.28
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine 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-[8-deuterio-7-(1,1-dideuterio-2,2-dimethylpropyl)-9-fluorodibenzofuran-4-yl]-4-[2-(trideuteriomethyl)phenyl]pyridine
CID 171404877
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
4-(2-deuteriopropan-2-yl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[6-(8-deuterio-9-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]ethyl]phenyl]ethyl]pyridine
CID 170931048
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
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
5-[2-[3,5-bis[1,1-dideuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-[8-deuterio-7-fluoro-6-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]dibenzofuran-4-yl]-4-fluoropyridine
CID 170930606
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
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
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
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-deuteriocyclopentyl)-2-phenyl-5-[1,1,2,2-tetradeuterio-2-[3-[1,1,2,2-tetradeuterio-2-[4-(1-deuteriocyclopentyl)-6-phenyl-3-pyridinyl]ethyl]-5-[1,1,2,2-tetradeuterio-2-[6-(6,8-dideuterio-7-fluorodibenzofuran-4-yl)-3-pyridinyl]ethyl]phenyl]ethyl]pyridine
CID 170930793
3-[5-[1-[[3-[[1-[6-(3-isocyanophenyl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]benzonitrile
CID 165148306

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine?
The IUPAC name of 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine (CID 171405169) is 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine.
What is the SMILES notation for 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine?
The canonical SMILES for 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine is [2H]c1ccc2oc3c(-c4cc(-c5ccccc5C([2H])([2H])[2H])c(C([2H])([2H])C([2H])([2H])c5cc(CC6(c7ccc(-c8ccccc8)nc7)CCCC6)cc(CC6(c7ccc(-c8ccccc8)nc7)CCCC6)c5)cn4)cccc3c2c1[N+]#[C-].
What is the InChIKey of 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine?
The InChIKey is KPDRJTKKAKNYKE-KDPBXAPLSA-N. The full InChI is InChI=1S/C67H58N4O/c1-46-17-9-10-22-55(46)58-40-62(56-23-15-24-57-64-61(68-2)25-16-26-63(64)72-65(56)57)69-43-52(58)28-27-47-37-48(41-66(33-11-12-34-66)53-29-31-59(70-44-53)50-18-5-3-6-19-50)39-49(38-47)42-67(35-13-14-36-67)54-30-32-60(71-45-54)51-20-7-4-8-21-51/h3-10,15-26,29-32,37-40,43-45H,11-14,27-28,33-36,41-42H2,1H3/i1D3,25D,27D2,28D2.
What are the key properties of 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine?
5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine has a molecular weight of 943.28 g/mol, XLogP of 17.19, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[[1-(6-phenyl-3-pyridinyl)cyclopentyl]methyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-(8-deuterio-9-isocyanodibenzofuran-4-yl)-4-[2-(trideuteriomethyl)phenyl]pyridine is sourced from PubChem (CID 171405169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).