iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine

C28H18IrN2O-2 — CID 154588154

IUPACiridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
SMILES[2H]c1nc(-c2[c-]ccc3oc4ccccc4c23)c([2H])c([2H])c1[2H].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H10NO.C11H8N.Ir/c1-2-9-15-13(6-1)17-12(7-5-10-16(17)19-15)14-8-3-4-11-18-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;1-6,8-9H;/q2*-1;/i3D,4D,8D,11D;;
InChIKeyHBPFQYTVWTZXOH-VNPUCYGASA-N
MW594.71 g/mol
LogP6.99
Rot. Bonds2

About iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine

iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine (PubChem CID 154588154) has the molecular formula C28H18IrN2O-2 and a molecular weight of 594.71 g/mol. Its IUPAC name is iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
PubChem CID154588154
Molecular FormulaC28H18IrN2O-2
Molecular Weight594.71 g/mol
Exact Mass595.13
IUPAC Nameiridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
SMILES[2H]c1nc(-c2[c-]ccc3oc4ccccc4c23)c([2H])c([2H])c1[2H].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C17H10NO.C11H8N.Ir/c1-2-9-15-13(6-1)17-12(7-5-10-16(17)19-15)14-8-3-4-11-18-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;1-6,8-9H;/q2*-1;/i3D,4D,8D,11D;;
InChIKeyHBPFQYTVWTZXOH-VNPUCYGASA-N
XLogP6.99
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 56.99
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-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine
CID 176584077
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
CID 154587815
iridium;tris(2-phenylpyridine)
CID 23386734
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
CID 164802889
2-(9-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464733
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
CID 176588713
CID 176588713
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
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
CID 159166541
CID 159166541
2-(6-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464747

Frequently Asked Questions

What is the IUPAC name of iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine?
The IUPAC name of iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine (CID 154588154) is iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine.
What is the SMILES notation for iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine?
The canonical SMILES for iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine is [2H]c1nc(-c2[c-]ccc3oc4ccccc4c23)c([2H])c([2H])c1[2H].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine?
The InChIKey is HBPFQYTVWTZXOH-VNPUCYGASA-N. The full InChI is InChI=1S/C17H10NO.C11H8N.Ir/c1-2-9-15-13(6-1)17-12(7-5-10-16(17)19-15)14-8-3-4-11-18-14;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;1-6,8-9H;/q2*-1;/i3D,4D,8D,11D;;.
What are the key properties of iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine?
iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine has a molecular weight of 594.71 g/mol, XLogP of 6.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine is sourced from PubChem (CID 154588154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).