iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine

C33H30IrN2-2 — CID 162708178

About iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine

iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine (PubChem CID 162708178) has the molecular formula C33H30IrN2-2 and a molecular weight of 652.87 g/mol. Its IUPAC name is iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine.

Molecular Properties

• Compound Name: iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
• PubChem CID: 162708178
• Molecular Formula: C33H30IrN2-2
• Molecular Weight: 652.87 g/mol
• Exact Mass: 653.24
• IUPAC Name: iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)c3ccccc3)c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C22H22N.C11H8N.Ir/c1-16-10-12-18(13-11-16)21-14-20(17(2)15-23-21)22(3,4)19-8-6-5-7-9-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-12,14-15H,1-4H3;1-6,8-9H;/q2*-1;/i1D3,2D3
• InChIKey: BARWURFHTZEGAI-ADBWCSELSA-N
• XLogP: 8.04
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	8.04
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;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?

The IUPAC name of iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine (CID 162708178) is iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine.

What is the SMILES notation for iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?

The canonical SMILES for iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)c3ccccc3)c(C([2H])([2H])[2H])cn2)cc1.[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?

The InChIKey is BARWURFHTZEGAI-ADBWCSELSA-N. The full InChI is InChI=1S/C22H22N.C11H8N.Ir/c1-16-10-12-18(13-11-16)21-14-20(17(2)15-23-21)22(3,4)19-8-6-5-7-9-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-12,14-15H,1-4H3;1-6,8-9H;/q2*-1;/i1D3,2D3;;.

What are the key properties of iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine?

iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine has a molecular weight of 652.87 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-(2-phenylpropan-2-yl)-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine is sourced from PubChem (CID 162708178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).