3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine

C32H26IrN2O-2 — CID 154587720

IUPAC3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
SMILES[2H]c1c(C([2H])(C)C)cnc(-c2[c-]cccc2)c1[2H].[2H]c1nc(-c2[c-]ccc3c2oc2cc(C)ccc23)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C18H12NO.C14H14N.Ir/c1-12-8-9-13-14-5-4-6-15(16-7-2-3-10-19-16)18(14)20-17(13)11-12;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h2-5,7-11H,1H3;3-6,8-11H,1-2H3;/q2*-1;/i2D,3D,7D,10D;8D,9D,11D;
InChIKeyNCQUCTGLUXDGPS-BYIRFYJQSA-N
MW653.83 g/mol
LogP8.43
Rot. Bonds3

About 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine

3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine (PubChem CID 154587720) has the molecular formula C32H26IrN2O-2 and a molecular weight of 653.83 g/mol. Its IUPAC name is 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine.

Molecular Properties

Compound Name3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
PubChem CID154587720
Molecular FormulaC32H26IrN2O-2
Molecular Weight653.83 g/mol
Exact Mass654.21
IUPAC Name3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
SMILES[2H]c1c(C([2H])(C)C)cnc(-c2[c-]cccc2)c1[2H].[2H]c1nc(-c2[c-]ccc3c2oc2cc(C)ccc23)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C18H12NO.C14H14N.Ir/c1-12-8-9-13-14-5-4-6-15(16-7-2-3-10-19-16)18(14)20-17(13)11-12;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h2-5,7-11H,1H3;3-6,8-11H,1-2H3;/q2*-1;/i2D,3D,7D,10D;8D,9D,11D;
InChIKeyNCQUCTGLUXDGPS-BYIRFYJQSA-N
XLogP8.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 58.43
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

iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
iridium;5-methyl-2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2-methyl-7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)pyridine
CID 168829933
2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine
CID 168829834
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
4-benzyl-5-methyl-2-phenylpyridine;iridium;5-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 162710274
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2,3,5-trideuterio-4-(2-deuteriopropan-2-yl)-6-(3H-naphtho[2,3-b][1]benzofuran-3-id-4-yl)pyridine
CID 176623972
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600
iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686914
CID 159166541
CID 159166541
iridium;2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686807
bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 163719689

Frequently Asked Questions

What is the IUPAC name of 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The IUPAC name of 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine (CID 154587720) is 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine.
What is the SMILES notation for 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The canonical SMILES for 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine is [2H]c1c(C([2H])(C)C)cnc(-c2[c-]cccc2)c1[2H].[2H]c1nc(-c2[c-]ccc3c2oc2cc(C)ccc23)c([2H])c([2H])c1[2H].[Ir].
What is the InChIKey of 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine?
The InChIKey is NCQUCTGLUXDGPS-BYIRFYJQSA-N. The full InChI is InChI=1S/C18H12NO.C14H14N.Ir/c1-12-8-9-13-14-5-4-6-15(16-7-2-3-10-19-16)18(14)20-17(13)11-12;1-11(2)13-8-9-14(15-10-13)12-6-4-3-5-7-12;/h2-5,7-11H,1H3;3-6,8-11H,1-2H3;/q2*-1;/i2D,3D,7D,10D;8D,9D,11D;.
What are the key properties of 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine?
3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine has a molecular weight of 653.83 g/mol, XLogP of 8.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine is sourced from PubChem (CID 154587720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).