iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine

C41H38IrN2-2 — CID 166503324

About iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine

iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine (PubChem CID 166503324) has the molecular formula C41H38IrN2-2 and a molecular weight of 770.10 g/mol. Its IUPAC name is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine.

Molecular Properties

• Compound Name: iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine
• PubChem CID: 166503324
• Molecular Formula: C41H38IrN2-2
• Molecular Weight: 770.10 g/mol
• Exact Mass: 770.39
• IUPAC Name: iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]c1[c-]c(-c2nc([2H])c([2H])c(-c3c([2H])c([2H])c(C([2H])([2H])C(C)(C)C)c([2H])c3[2H])c2[2H])c([2H])c([2H])c1[2H].[Ir]
• InChI: InChI=1S/C22H22N.C19H16N.Ir/c1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-7,9-15H,16H2,1-3H3;3-9,11-13H,1-2H3;/q2*-1;/i4D,5D,6D,7D,9D,10D,11D,12D,13D,14D,15D,16D2;1D3,2D3
• InChIKey: ROFAOCNSKMHPFC-OHJQAJGUSA-N
• XLogP: 10.63
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.10
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine?

The IUPAC name of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine (CID 166503324) is iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine.

What is the SMILES notation for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine?

The canonical SMILES for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cc(C([2H])([2H])[2H])c(-c3ccccc3)c2)nc1.[2H]c1[c-]c(-c2nc([2H])c([2H])c(-c3c([2H])c([2H])c(C([2H])([2H])C(C)(C)C)c([2H])c3[2H])c2[2H])c([2H])c([2H])c1[2H].[Ir].

What is the InChIKey of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine?

The InChIKey is ROFAOCNSKMHPFC-OHJQAJGUSA-N. The full InChI is InChI=1S/C22H22N.C19H16N.Ir/c1-22(2,3)16-17-9-11-18(12-10-17)20-13-14-23-21(15-20)19-7-5-4-6-8-19;1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;/h4-7,9-15H,16H2,1-3H3;3-9,11-13H,1-2H3;/q2*-1;/i4D,5D,6D,7D,9D,10D,11D,12D,13D,14D,15D,16D2;1D3,2D3;.

What are the key properties of iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine?

iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine has a molecular weight of 770.10 g/mol, XLogP of 10.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2,3,5-trideuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)-4-[2,3,5,6-tetradeuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]pyridine is sourced from PubChem (CID 166503324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).