3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine

C45H39FIrN3 — CID 169300882

IUPAC3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine
SMILESFc1c[c-]c(-c2ccccn2)cc1.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc2)c1[2H].[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H24N.C11H7FN.C11H8N.Ir/c1-17-16-24-22(20-8-6-5-7-9-20)14-21(17)19-12-10-18(11-13-19)15-23(2,3)4;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-14,16H,15H2,1-4H3;1-4,6-8H;1-6,8-9H;/q3*-1;+3/i1D3,12D,13D,14D,15D2;;;
InChIKeyJQFHIIMFWGUUPJ-RPIBZPPYSA-N
MW841.09 g/mol
LogP11.35
Rot. Bonds6

About 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine

3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine (PubChem CID 169300882) has the molecular formula C45H39FIrN3 and a molecular weight of 841.09 g/mol. Its IUPAC name is 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine.

Molecular Properties

Compound Name3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine
PubChem CID169300882
Molecular FormulaC45H39FIrN3
Molecular Weight841.09 g/mol
Exact Mass841.33
IUPAC Name3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine
SMILESFc1c[c-]c(-c2ccccn2)cc1.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc2)c1[2H].[Ir+3].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H24N.C11H7FN.C11H8N.Ir/c1-17-16-24-22(20-8-6-5-7-9-20)14-21(17)19-12-10-18(11-13-19)15-23(2,3)4;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-14,16H,15H2,1-4H3;1-4,6-8H;1-6,8-9H;/q3*-1;+3/i1D3,12D,13D,14D,15D2;;;
InChIKeyJQFHIIMFWGUUPJ-RPIBZPPYSA-N
XLogP11.35
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.09
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
CID 169017950
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 162483808
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;2-phenylpyridine
CID 172506649
6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenylpyridine
CID 169301575
iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 162708178
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-phenylpyridine
CID 172504501
4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)oxypyridine;iridium
CID 176754324
4-(3,5-ditert-butylphenyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium
CID 170655069
bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);2-pyridin-2-ylpyridine;hexafluorophosphate
CID 163409812
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
iridium(3+);2-phenyl-5-[2-[3-[2-(6-phenyl-3-pyridinyl)ethyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]ethyl]pyridine
CID 165149589

Frequently Asked Questions

What is the IUPAC name of 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine?
The IUPAC name of 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine (CID 169300882) is 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine.
What is the SMILES notation for 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine?
The canonical SMILES for 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine is Fc1c[c-]c(-c2ccccn2)cc1.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc([2H])c1-c1c(C([2H])([2H])[2H])cnc(-c2[c-]cccc2)c1[2H].[Ir+3].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine?
The InChIKey is JQFHIIMFWGUUPJ-RPIBZPPYSA-N. The full InChI is InChI=1S/C23H24N.C11H7FN.C11H8N.Ir/c1-17-16-24-22(20-8-6-5-7-9-20)14-21(17)19-12-10-18(11-13-19)15-23(2,3)4;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-8,10-14,16H,15H2,1-4H3;1-4,6-8H;1-6,8-9H;/q3*-1;+3/i1D3,12D,13D,14D,15D2;;;.
What are the key properties of 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine?
3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine has a molecular weight of 841.09 g/mol, XLogP of 11.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-deuterio-4-[2,6-dideuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-phenyl-5-(trideuteriomethyl)pyridine;2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium(3+);2-phenylpyridine is sourced from PubChem (CID 169300882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).