4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C41H40IrN2Si-2 — CID 162707969

About 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 162707969) has the molecular formula C41H40IrN2Si-2 and a molecular weight of 784.11 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• PubChem CID: 162707969
• Molecular Formula: C41H40IrN2Si-2
• Molecular Weight: 784.11 g/mol
• Exact Mass: 784.28
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
• SMILES: [2H]C(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir]
• InChI: InChI=1S/C21H22NSi.C20H18N.Ir/c1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;1-15(2)17-11-12-21-20(14-17)19-10-6-9-18(13-19)16-7-4-3-5-8-16;/h4-12,15-16H,14H2,1-3H3;3-9,11-15H,1-2H3;/q2*-1;/i14D2;15D
• InChIKey: IXFWRUQWHJBLFJ-KLYWIBOZSA-N
• XLogP: 10.02
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.11
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 162707969) is 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is [2H]C(C)(C)c1ccnc(-c2[c-]ccc(-c3ccccc3)c2)c1.[2H]C([2H])(c1ccccc1)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

The InChIKey is IXFWRUQWHJBLFJ-KLYWIBOZSA-N. The full InChI is InChI=1S/C21H22NSi.C20H18N.Ir/c1-23(2,3)21-16-22-20(18-12-8-5-9-13-18)15-19(21)14-17-10-6-4-7-11-17;1-15(2)17-11-12-21-20(14-17)19-10-6-9-18(13-19)16-7-4-3-5-8-16;/h4-12,15-16H,14H2,1-3H3;3-9,11-15H,1-2H3;/q2*-1;/i14D2;15D;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?

4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 784.11 g/mol, XLogP of 10.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-(3-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 162707969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).