4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine

C37H38IrN2-2 — CID 169017950

IUPAC4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H30N.C11H8N.Ir/c1-18-17-27-24(19-11-9-8-10-12-19)16-23(18)20-13-21(25(2,3)4)15-22(14-20)26(5,6)7;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-11,13-17H,1-7H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyLEJSWIRCVSCWRJ-GXXYEPOPSA-N
MW705.96 g/mol
LogP9.67
Rot. Bonds4

About 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine

4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine (PubChem CID 169017950) has the molecular formula C37H38IrN2-2 and a molecular weight of 705.96 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
PubChem CID169017950
Molecular FormulaC37H38IrN2-2
Molecular Weight705.96 g/mol
Exact Mass706.29
IUPAC Name4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C26H30N.C11H8N.Ir/c1-18-17-27-24(19-11-9-8-10-12-19)16-23(18)20-13-21(25(2,3)4)15-22(14-20)26(5,6)7;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-11,13-17H,1-7H3;1-6,8-9H;/q2*-1;/i1D3;;
InChIKeyLEJSWIRCVSCWRJ-GXXYEPOPSA-N
XLogP9.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.96
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 170655069
iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 162708178
iridium;5-methyl-4-phenyl-2-phenylpyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412535
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
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
6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine
CID 171766322
iridium;tris(2-phenylpyridine)
CID 23386734
4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162707508
4-tert-butyl-2-phenylpyridine;5-(3,4-dimethylphenyl)-2-phenylpyridine;tetrakis(iridium);5-(2-methylphenyl)-2-phenylpyridine;bis(5-phenyl-2-phenylpyridine);2-phenylpyridine
CID 160687812
iridium;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine;5-phenyl-2-phenyl-4-(trideuteriomethyl)pyridine
CID 153412555
carbanide;4-fluoro-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 168794119

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine (CID 169017950) is 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine is [2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine?
The InChIKey is LEJSWIRCVSCWRJ-GXXYEPOPSA-N. The full InChI is InChI=1S/C26H30N.C11H8N.Ir/c1-18-17-27-24(19-11-9-8-10-12-19)16-23(18)20-13-21(25(2,3)4)15-22(14-20)26(5,6)7;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h8-11,13-17H,1-7H3;1-6,8-9H;/q2*-1;/i1D3;;.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine?
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine has a molecular weight of 705.96 g/mol, XLogP of 9.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 169017950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).