tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium

C60H78IrN12-6 — CID 166503793

About tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium

tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium (PubChem CID 166503793) has the molecular formula C60H78IrN12-6 and a molecular weight of 1159.58 g/mol. Its IUPAC name is tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium.

Molecular Properties

• Compound Name: tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium
• PubChem CID: 166503793
• Molecular Formula: C60H78IrN12-6
• Molecular Weight: 1159.58 g/mol
• Exact Mass: 1159.61
• IUPAC Name: tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium
• SMILES: CN1[CH-]N(c2[c-]ccc(C(C)(C)C)c2)c2nc(C(C)(C)C)ncc21.CN1[CH-]N(c2[c-]ccc(C(C)(C)C)c2)c2nc(C(C)(C)C)ncc21.CN1[CH-]N(c2[c-]ccc(C(C)(C)C)c2)c2nc(C(C)(C)C)ncc21.[Ir]
• InChI: InChI=1S/3C20H26N4.Ir/c3*1-19(2,3)14-9-8-10-15(11-14)24-13-23(7)16-12-21-18(20(4,5)6)22-17(16)24;/h3*8-9,11-13H,1-7H3;/q3*-2
• InChIKey: QHHAPHDPXLPSLE-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 96.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.58
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium?

The IUPAC name of tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium (CID 166503793) is tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium.

What is the SMILES notation for tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium?

The canonical SMILES for tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium is CN1[CH-]N(c2[c-]ccc(C(C)(C)C)c2)c2nc(C(C)(C)C)ncc21.CN1[CH-]N(c2[c-]ccc(C(C)(C)C)c2)c2nc(C(C)(C)C)ncc21.CN1[CH-]N(c2[c-]ccc(C(C)(C)C)c2)c2nc(C(C)(C)C)ncc21.[Ir].

What is the InChIKey of tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium?

The InChIKey is QHHAPHDPXLPSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H26N4.Ir/c3*1-19(2,3)14-9-8-10-15(11-14)24-13-23(7)16-12-21-18(20(4,5)6)22-17(16)24;/h3*8-9,11-13H,1-7H3;/q3*-2;.

What are the key properties of tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium?

tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium has a molecular weight of 1159.58 g/mol, XLogP of 13.73, 3 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-tert-butyl-9-(3-tert-butylbenzene-6-id-1-yl)-7-methyl-8H-purin-8-ide);iridium is sourced from PubChem (CID 166503793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).