8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+)

C53H42IrN4O+ — CID 170546334

IUPAC8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+)
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)(C)C)ccn3)[c-]ccc12.[Ir+3].[c-]1ccccc1-[n+]1[c-]n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C31H21N2.C22H21N2O.Ir/c1-4-13-24(14-5-1)27-19-12-20-28(25-15-6-2-7-16-25)31(27)33-23-32(26-17-8-3-9-18-26)29-21-10-11-22-30(29)33;1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;/h1-17,19-22H;5-6,8-12H,13H2,1-4H3;/q2*-1;+3/i;1D3,13D2;
InChIKeyXUDBKUNEKLRJFS-MFXDLXTISA-N
MW948.19 g/mol
LogP12.58
Rot. Bonds7

About 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+)

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+) (PubChem CID 170546334) has the molecular formula C53H42IrN4O+ and a molecular weight of 948.19 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+).

Molecular Properties

Compound Name8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+)
PubChem CID170546334
Molecular FormulaC53H42IrN4O+
Molecular Weight948.19 g/mol
Exact Mass948.33
IUPAC Name8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+)
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)(C)C)ccn3)[c-]ccc12.[Ir+3].[c-]1ccccc1-[n+]1[c-]n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C31H21N2.C22H21N2O.Ir/c1-4-13-24(14-5-1)27-19-12-20-28(25-15-6-2-7-16-25)31(27)33-23-32(26-17-8-3-9-18-26)29-21-10-11-22-30(29)33;1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;/h1-17,19-22H;5-6,8-12H,13H2,1-4H3;/q2*-1;+3/i;1D3,13D2;
InChIKeyXUDBKUNEKLRJFS-MFXDLXTISA-N
XLogP12.58
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.19
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+) with MolForge

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Related Compounds

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-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-(1,1-dideuterio-2,2-dimethylpropyl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium
CID 170546330
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 162708414
1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 167339052
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;[dideuterio-[2-[6-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-pyridinyl]methyl]-trimethylsilane;iridium
CID 168731010
8-[4-(3-deuteriopentan-3-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 155612333
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;trimethyl-[4-(2-phenylbenzimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]germane
CID 170521568
carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 163691018
10-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-3-(trideuteriomethyl)-9H-[1]benzofuro[3,2-h]quinolin-9-ide;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172522931
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
CID 156669171
8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828941

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+)?
The IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+) (CID 170546334) is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+).
What is the SMILES notation for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+)?
The canonical SMILES for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+) is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)(C)C)ccn3)[c-]ccc12.[Ir+3].[c-]1ccccc1-[n+]1[c-]n(-c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21.
What is the InChIKey of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+)?
The InChIKey is XUDBKUNEKLRJFS-MFXDLXTISA-N. The full InChI is InChI=1S/C31H21N2.C22H21N2O.Ir/c1-4-13-24(14-5-1)27-19-12-20-28(25-15-6-2-7-16-25)31(27)33-23-32(26-17-8-3-9-18-26)29-21-10-11-22-30(29)33;1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;/h1-17,19-22H;5-6,8-12H,13H2,1-4H3;/q2*-1;+3/i;1D3,13D2;.
What are the key properties of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+)?
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+) has a molecular weight of 948.19 g/mol, XLogP of 12.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-(2,6-diphenylphenyl)-3-phenyl-2H-benzimidazol-3-ium-2-ide;iridium(3+) is sourced from PubChem (CID 170546334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).