2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane

C39H44IrN2Si-2 — CID 162710266

About 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane

2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane (PubChem CID 162710266) has the molecular formula C39H44IrN2Si-2 and a molecular weight of 761.10 g/mol. Its IUPAC name is 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
• PubChem CID: 162710266
• Molecular Formula: C39H44IrN2Si-2
• Molecular Weight: 761.10 g/mol
• Exact Mass: 761.29
• IUPAC Name: 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane
• SMILES: CC(C)c1ccnc(-c2[c-]ccc(Cc3ccccc3)c2)c1.Cc1c[c-]c(-c2cc(C(C)C)c([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C21H20N.C18H24NSi.Ir/c1-16(2)19-11-12-22-21(15-19)20-10-6-9-18(14-20)13-17-7-4-3-5-8-17;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-9,11-12,14-16H,13H2,1-2H3;7-9,11-13H,1-6H3;/q2*-1
• InChIKey: FIFNEHDOWWIKDR-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.10
LogP ≤ 5	9.79
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 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane?

The IUPAC name of 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane (CID 162710266) is 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane.

What is the SMILES notation for 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane?

The canonical SMILES for 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane is CC(C)c1ccnc(-c2[c-]ccc(Cc3ccccc3)c2)c1.Cc1c[c-]c(-c2cc(C(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane?

The InChIKey is FIFNEHDOWWIKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N.C18H24NSi.Ir/c1-16(2)19-11-12-22-21(15-19)20-10-6-9-18(14-20)13-17-7-4-3-5-8-17;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h3-9,11-12,14-16H,13H2,1-2H3;7-9,11-13H,1-6H3;/q2*-1;.

What are the key properties of 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane?

2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane has a molecular weight of 761.10 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-propan-2-yl-3-pyridinyl]silane is sourced from PubChem (CID 162710266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).