5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)

C61H43IrN4O — CID 165149672

IUPAC5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c12.[Ir+3]
InChIInChI=1S/C61H43N4O.Ir/c1-41-17-30-55-59-53(31-32-54(60(59)66-61(55)65-41)58-40-49(33-36-64-58)46-11-3-2-4-12-46)52-14-6-5-13-51(52)50-38-44(20-18-42-22-26-47(27-23-42)56-15-7-9-34-62-56)37-45(39-50)21-19-43-24-28-48(29-25-43)57-16-8-10-35-63-57;/h2-17,22-26,28,30-31,33-40H,18-21H2,1H3;/q-3;+3/i1D3;
InChIKeyUPFJLPLGRARGFI-NIIDSAIPSA-N
MW1043.28 g/mol
LogP14.44
Rot. Bonds13

About 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)

5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) (PubChem CID 165149672) has the molecular formula C61H43IrN4O and a molecular weight of 1043.28 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+).

Molecular Properties

Compound Name5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
PubChem CID165149672
Molecular FormulaC61H43IrN4O
Molecular Weight1043.28 g/mol
Exact Mass1043.33
IUPAC Name5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c12.[Ir+3]
InChIInChI=1S/C61H43N4O.Ir/c1-41-17-30-55-59-53(31-32-54(60(59)66-61(55)65-41)58-40-49(33-36-64-58)46-11-3-2-4-12-46)52-14-6-5-13-51(52)50-38-44(20-18-42-22-26-47(27-23-42)56-15-7-9-34-62-56)37-45(39-50)21-19-43-24-28-48(29-25-43)57-16-8-10-35-63-57;/h2-17,22-26,28,30-31,33-40H,18-21H2,1H3;/q-3;+3/i1D3;
InChIKeyUPFJLPLGRARGFI-NIIDSAIPSA-N
XLogP14.44
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.28
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) with MolForge

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Related Compounds

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-[4-(3-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 165148822
5-[2-[3,5-bis[2-(3-fluoro-4-pyridin-2-ylphenyl)ethyl]phenyl]phenyl]-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 165149001
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(7-phenyldibenzofuran-4-yl)pyridine;iridium(3+)
CID 165148226
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 165149173
2-[2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]benzene-6-id-1-yl]-4-pyridinyl]-4,6-diphenyl-1,3,5-triazine;iridium(3+)
CID 165148749
5-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-11-(trideuteriomethyl)-8-oxa-4,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;iridium(3+)
CID 153458026
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
5-[2-[3-[2-[6-[5-[2-[3,5-bis[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]-5-[2-[8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]phenyl]phenyl]-8-pyridin-2-yl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 153448932
4-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-d]pyrimidine;iridium(3+)
CID 165148277
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 166565448
2-[2-[3-[2-[8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridin-5-yl]phenyl]-5-[2-(2-isocyano-4-pyridin-2-ylphenyl)ethyl]phenyl]ethyl]-5-pyridin-2-ylbenzonitrile
CID 165149197
2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 154591112

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?
The IUPAC name of 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) (CID 165149672) is 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+).
What is the SMILES notation for 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?
The canonical SMILES for 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4ccccc4)ccn3)[c-]cc(-c3ccccc3-c3cc(CCc4c[c-]c(-c5ccccn5)cc4)cc(CCc4c[c-]c(-c5ccccn5)cc4)c3)c12.[Ir+3].
What is the InChIKey of 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?
The InChIKey is UPFJLPLGRARGFI-NIIDSAIPSA-N. The full InChI is InChI=1S/C61H43N4O.Ir/c1-41-17-30-55-59-53(31-32-54(60(59)66-61(55)65-41)58-40-49(33-36-64-58)46-11-3-2-4-12-46)52-14-6-5-13-51(52)50-38-44(20-18-42-22-26-47(27-23-42)56-15-7-9-34-62-56)37-45(39-50)21-19-43-24-28-48(29-25-43)57-16-8-10-35-63-57;/h2-17,22-26,28,30-31,33-40H,18-21H2,1H3;/q-3;+3/i1D3;.
What are the key properties of 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+)?
5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) has a molecular weight of 1043.28 g/mol, XLogP of 14.44, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]phenyl]phenyl]-8-(4-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium(3+) is sourced from PubChem (CID 165149672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).