1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine

C47H49IrN3O-2 — CID 176645837

IUPAC1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H41N2O.C11H8N.Ir/c1-22-21-38-30(18-24(22)20-34(2,3)4)29-13-11-12-27-28-14-15-37-31(33(28)39-32(27)29)23-16-25(35(5,6)7)19-26(17-23)36(8,9)10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-12,14-19,21H,20H2,1-10H3;1-6,8-9H;/q2*-1;/i1D3,20D2;;
InChIKeyJWQDOAGPKRVMML-GAMDVFRTSA-N
MW869.18 g/mol
LogP12.55
Rot. Bonds5

About 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine

1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 176645837) has the molecular formula C47H49IrN3O-2 and a molecular weight of 869.18 g/mol. Its IUPAC name is 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

Compound Name1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine
PubChem CID176645837
Molecular FormulaC47H49IrN3O-2
Molecular Weight869.18 g/mol
Exact Mass869.38
IUPAC Name1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C36H41N2O.C11H8N.Ir/c1-22-21-38-30(18-24(22)20-34(2,3)4)29-13-11-12-27-28-14-15-37-31(33(28)39-32(27)29)23-16-25(35(5,6)7)19-26(17-23)36(8,9)10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-12,14-19,21H,20H2,1-10H3;1-6,8-9H;/q2*-1;/i1D3,20D2;;
InChIKeyJWQDOAGPKRVMML-GAMDVFRTSA-N
XLogP12.55
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.18
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
2-(3H-dibenzofuran-3-id-4-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 171730805
CID 153490160
CID 153490160
4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 168852858
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
CID 169017950
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624458
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 169281762
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576152
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine
CID 168829963
CID 176623932
CID 176623932
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829462

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine?
The IUPAC name of 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine (CID 176645837) is 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine.
What is the SMILES notation for 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine?
The canonical SMILES for 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine is [2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)nccc23)cc1C([2H])([2H])C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine?
The InChIKey is JWQDOAGPKRVMML-GAMDVFRTSA-N. The full InChI is InChI=1S/C36H41N2O.C11H8N.Ir/c1-22-21-38-30(18-24(22)20-34(2,3)4)29-13-11-12-27-28-14-15-37-31(33(28)39-32(27)29)23-16-25(35(5,6)7)19-26(17-23)36(8,9)10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h11-12,14-19,21H,20H2,1-10H3;1-6,8-9H;/q2*-1;/i1D3,20D2;;.
What are the key properties of 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine?
1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 869.18 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-ditert-butylphenyl)-8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-c]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 176645837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).