8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C37H34IrN4O-2 — CID 176645738

IUPAC8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c3c2oc2nc(C#N)c(C([2H])([2H])[2H])cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C25H24N3O.C12H10N.Ir/c1-14-7-8-18(20-10-17(11-25(4,5)6)16(3)13-27-20)23-22(14)19-9-15(2)21(12-26)28-24(19)29-23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h7,9-10,13H,11H2,1-6H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3,3D3,11D2;1D3;
InChIKeyWEHFJZNGKJYZFV-MISQEOIBSA-N
MW757.01 g/mol
LogP9.08
Rot. Bonds7

About 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 176645738) has the molecular formula C37H34IrN4O-2 and a molecular weight of 757.01 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID176645738
Molecular FormulaC37H34IrN4O-2
Molecular Weight757.01 g/mol
Exact Mass757.33
IUPAC Name8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c3c2oc2nc(C#N)c(C([2H])([2H])[2H])cc23)cc1C([2H])([2H])C(C)(C)C.[Ir]
InChIInChI=1S/C25H24N3O.C12H10N.Ir/c1-14-7-8-18(20-10-17(11-25(4,5)6)16(3)13-27-20)23-22(14)19-9-15(2)21(12-26)28-24(19)29-23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h7,9-10,13H,11H2,1-6H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3,3D3,11D2;1D3;
InChIKeyWEHFJZNGKJYZFV-MISQEOIBSA-N
XLogP9.08
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.01
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine with MolForge

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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
[4-[cyclopentyl(dideuterio)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 155611208
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
CID 163540865
CID 163540865
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 159547235
CID 159547235
2-tert-butyl-8-pyridin-2-yl-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(iridium);methane;2-methyl-8-pyridin-2-yl-4,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(2-phenyl-5-(trideuteriomethyl)pyridine)
CID 159611989
2-tert-butyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-tert-butyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);tetrakis(iridium);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 157295229
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-(4-phenylphenyl)dibenzofuran-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624462
CID 153490160
CID 153490160
iridium;5-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-[3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propyl]-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
CID 164796923
2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162709522

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 176645738) is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(C([2H])([2H])[2H])c3c2oc2nc(C#N)c(C([2H])([2H])[2H])cc23)cc1C([2H])([2H])C(C)(C)C.[Ir].
What is the InChIKey of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is WEHFJZNGKJYZFV-MISQEOIBSA-N. The full InChI is InChI=1S/C25H24N3O.C12H10N.Ir/c1-14-7-8-18(20-10-17(11-25(4,5)6)16(3)13-27-20)23-22(14)19-9-15(2)21(12-26)28-24(19)29-23;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h7,9-10,13H,11H2,1-6H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3,3D3,11D2;1D3;.
What are the key properties of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 757.01 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 176645738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).