2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium

C40H36IrN2-2 — CID 162708010

About 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium

2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium (PubChem CID 162708010) has the molecular formula C40H36IrN2-2 and a molecular weight of 740.98 g/mol. Its IUPAC name is 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium.

Molecular Properties

• Compound Name: 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
• PubChem CID: 162708010
• Molecular Formula: C40H36IrN2-2
• Molecular Weight: 740.98 g/mol
• Exact Mass: 741.28
• IUPAC Name: 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium
• SMILES: [2H]C([2H])(c1ccccc1)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc(C(C)(C)C)c2)c1.[Ir]
• InChI: InChI=1S/C22H22N.C18H14N.Ir/c1-22(2,3)20-11-7-10-19(16-20)21-15-18(12-13-23-21)14-17-8-5-4-6-9-17;1-3-7-15(8-4-1)13-16-11-12-18(19-14-16)17-9-5-2-6-10-17;/h4-9,11-13,15-16H,14H2,1-3H3;1-9,11-12,14H,13H2;/q2*-1;/i14D2;13D2
• InChIKey: UGDGWXLTTQWMGK-RBIQBJQISA-N
• XLogP: 9.57
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.98
LogP ≤ 5	9.57
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 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium?

The IUPAC name of 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium (CID 162708010) is 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium.

What is the SMILES notation for 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium?

The canonical SMILES for 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium is [2H]C([2H])(c1ccccc1)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])(c1ccccc1)c1ccnc(-c2[c-]ccc(C(C)(C)C)c2)c1.[Ir].

What is the InChIKey of 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium?

The InChIKey is UGDGWXLTTQWMGK-RBIQBJQISA-N. The full InChI is InChI=1S/C22H22N.C18H14N.Ir/c1-22(2,3)20-11-7-10-19(16-20)21-15-18(12-13-23-21)14-17-8-5-4-6-9-17;1-3-7-15(8-4-1)13-16-11-12-18(19-14-16)17-9-5-2-6-10-17;/h4-9,11-13,15-16H,14H2,1-3H3;1-9,11-12,14H,13H2;/q2*-1;/i14D2;13D2;.

What are the key properties of 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium?

2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium has a molecular weight of 740.98 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butylbenzene-6-id-1-yl)-4-[dideuterio(phenyl)methyl]pyridine;5-[dideuterio(phenyl)methyl]-2-phenylpyridine;iridium is sourced from PubChem (CID 162708010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).