iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one

C57H35IrN4O5 — CID 165149609

IUPACiridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
SMILES[2H]C([2H])(c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc4c3oc3nc(C)ccc34)nc2)cc(C([2H])([2H])C([2H])([2H])c2cnc3c(c2)c(=O)oc2ccc[c-]c23)c1)C([2H])([2H])c1cnc2c(c1)c(=O)oc1ccc[c-]c12.[Ir+3]
InChIInChI=1S/C57H35N4O5.Ir/c1-33-17-23-43-42-13-8-14-44(54(42)66-55(43)61-33)49-24-22-38(32-58-49)40-9-2-3-10-41(40)39-26-34(18-20-36-28-47-52(59-30-36)45-11-4-6-15-50(45)64-56(47)62)25-35(27-39)19-21-37-29-48-53(60-31-37)46-12-5-7-16-51(46)65-57(48)63;/h2-10,13,15-17,22-32H,18-21H2,1H3;/q-3;+3/i18D2,19D2,20D2,21D2;
InChIKeyOQHVXKZIHCZQGG-MLSYMHHISA-N
MW1056.20 g/mol
LogP11.96
Rot. Bonds9

About iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one

iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one (PubChem CID 165149609) has the molecular formula C57H35IrN4O5 and a molecular weight of 1056.20 g/mol. Its IUPAC name is iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one.

Molecular Properties

Compound Nameiridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
PubChem CID165149609
Molecular FormulaC57H35IrN4O5
Molecular Weight1056.20 g/mol
Exact Mass1056.27
IUPAC Nameiridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
SMILES[2H]C([2H])(c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc4c3oc3nc(C)ccc34)nc2)cc(C([2H])([2H])C([2H])([2H])c2cnc3c(c2)c(=O)oc2ccc[c-]c23)c1)C([2H])([2H])c1cnc2c(c1)c(=O)oc1ccc[c-]c12.[Ir+3]
InChIInChI=1S/C57H35N4O5.Ir/c1-33-17-23-43-42-13-8-14-44(54(42)66-55(43)61-33)49-24-22-38(32-58-49)40-9-2-3-10-41(40)39-26-34(18-20-36-28-47-52(59-30-36)45-11-4-6-15-50(45)64-56(47)62)25-35(27-39)19-21-37-29-48-53(60-31-37)46-12-5-7-16-51(46)65-57(48)63;/h2-10,13,15-17,22-32H,18-21H2,1H3;/q-3;+3/i18D2,19D2,20D2,21D2;
InChIKeyOQHVXKZIHCZQGG-MLSYMHHISA-N
XLogP11.96
TPSA125.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001056.20
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one with MolForge

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Related Compounds

iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
CID 164717219
8-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
CID 164776362
2-(3H-dibenzofuran-3-id-4-yl)-5-[6-[2-[4-[6-[6-(3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]hexyl]benzene-6-id-1-yl]-4-pyridinyl]hexyl]pyridine;tris(iridium(3+));2-methyl-8-[5-[6-[4-[4-[6-(6-phenyl-3-pyridinyl)hexyl]-2-pyridinyl]benzene-5-id-1-yl]hexyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenyl-5-[6-[2-[4-[6-(6-phenyl-3-pyridinyl)hexyl]benzene-6-id-1-yl]-4-pyridinyl]hexyl]pyridine
CID 158287676
iridium;2-methyl-8-[5-methyl-4-(6-methylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-methyl-2-phenylpyridine
CID 176779523
CID 174044473
CID 174044473
3-[5-[1-[[3-[[1-[6-(5-cyano-2-fluorobenzene-6-id-1-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[4-(4-phenylphenyl)-6-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-pyridinyl]-4-fluorobenzene-2-ide-1-carbonitrile;iridium(3+)
CID 165148324
iridium(3+);bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 170655079
8-[5-[2,6-di(propan-2-yl)pyrimidin-4-yl]-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 154590223
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]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
CID 170931194
iridium;2-methyl-8-[5-methyl-4-(3-methyl-6-phenylnaphthalen-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 176779542
iridium;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 155610911
8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2,6-dimethyl-4-pyridinyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 155611241

Frequently Asked Questions

What is the IUPAC name of iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one?
The IUPAC name of iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one (CID 165149609) is iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one.
What is the SMILES notation for iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one?
The canonical SMILES for iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one is [2H]C([2H])(c1cc(-c2ccccc2-c2ccc(-c3[c-]ccc4c3oc3nc(C)ccc34)nc2)cc(C([2H])([2H])C([2H])([2H])c2cnc3c(c2)c(=O)oc2ccc[c-]c23)c1)C([2H])([2H])c1cnc2c(c1)c(=O)oc1ccc[c-]c12.[Ir+3].
What is the InChIKey of iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one?
The InChIKey is OQHVXKZIHCZQGG-MLSYMHHISA-N. The full InChI is InChI=1S/C57H35N4O5.Ir/c1-33-17-23-43-42-13-8-14-44(54(42)66-55(43)61-33)49-24-22-38(32-58-49)40-9-2-3-10-41(40)39-26-34(18-20-36-28-47-52(59-30-36)45-11-4-6-15-50(45)64-56(47)62)25-35(27-39)19-21-37-29-48-53(60-31-37)46-12-5-7-16-51(46)65-57(48)63;/h2-10,13,15-17,22-32H,18-21H2,1H3;/q-3;+3/i18D2,19D2,20D2,21D2;.
What are the key properties of iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one?
iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one has a molecular weight of 1056.20 g/mol, XLogP of 11.96, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);3-[1,1,2,2-tetradeuterio-2-[3-[2-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one is sourced from PubChem (CID 165149609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).