iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C30H22IrN2S-2 — CID 154587571

About iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 154587571) has the molecular formula C30H22IrN2S-2 and a molecular weight of 644.87 g/mol. Its IUPAC name is iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 154587571
• Molecular Formula: C30H22IrN2S-2
• Molecular Weight: 644.87 g/mol
• Exact Mass: 645.18
• IUPAC Name: iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]c1nc(-c2[c-]ccc3c2sc2ccccc23)c([2H])c([2H])c1[2H].[Ir]
• InChI: InChI=1S/C17H10NS.C13H12N.Ir/c1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-7,9-11H;3-6,8-9H,1-2H3;/q2*-1;/i3D,4D,9D,11D;1D3,2D3
• InChIKey: RHLAEDWLYQFSHL-UAPPRTCJSA-N
• XLogP: 8.08
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.87
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 154587571) is iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]c1nc(-c2[c-]ccc3c2sc2ccccc23)c([2H])c([2H])c1[2H].[Ir].

What is the InChIKey of iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is RHLAEDWLYQFSHL-UAPPRTCJSA-N. The full InChI is InChI=1S/C17H10NS.C13H12N.Ir/c1-2-10-16-12(6-1)13-7-5-8-14(17(13)19-16)15-9-3-4-11-18-15;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h1-7,9-11H;3-6,8-9H,1-2H3;/q2*-1;/i3D,4D,9D,11D;1D3,2D3;.

What are the key properties of iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 644.87 g/mol, XLogP of 8.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 154587571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).