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

C26H30IrN- — CID 170655069

IUPAC4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C26H30N.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;/h8-11,13-17H,1-7H3;/q-1;/i1D3;
InChIKeyMEMCSICQILMYSW-NIIDSAIPSA-N
MW551.77 g/mol
LogP7.12
Rot. Bonds3

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

4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 170655069) has the molecular formula C26H30IrN- and a molecular weight of 551.77 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
PubChem CID170655069
Molecular FormulaC26H30IrN-
Molecular Weight551.77 g/mol
Exact Mass552.22
IUPAC Name4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
SMILES[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Ir]
InChIInChI=1S/C26H30N.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;/h8-11,13-17H,1-7H3;/q-1;/i1D3;
InChIKeyMEMCSICQILMYSW-NIIDSAIPSA-N
XLogP7.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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;2-phenylpyridine
CID 169017950
iridium;5-methyl-4-phenyl-2-phenylpyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412535
4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162707508
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
2-(3H-dibenzothiophen-3-id-4-yl)-5-(2-phenylpropan-2-yl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162709310
iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 162708178
iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine;trimethyl-[6-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 162707675
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
5-tert-butyl-2-(6-phenyl-3-pyridinyl)pyrimidine;iridium
CID 58261681
iridium;4-phenyl-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)-5-(trideuteriomethyl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578426
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

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium (CID 170655069) is 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium is [2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.[Ir].
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium?
The InChIKey is MEMCSICQILMYSW-NIIDSAIPSA-N. The full InChI is InChI=1S/C26H30N.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;/h8-11,13-17H,1-7H3;/q-1;/i1D3;.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium?
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 551.77 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 170655069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).