2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane

C31H29IrN4OSi- — CID 58937518

About 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane

2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane (PubChem CID 58937518) has the molecular formula C31H29IrN4OSi- and a molecular weight of 693.90 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane.

Molecular Properties

• Compound Name: 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane
• PubChem CID: 58937518
• Molecular Formula: C31H29IrN4OSi-
• Molecular Weight: 693.90 g/mol
• Exact Mass: 694.17
• IUPAC Name: 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane
• SMILES: C[Si](C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[Ir]
• InChI: InChI=1S/C18H18NSi.C13H11N3O.Ir/c1-20(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-19-18;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h4-8,10-13H,1-3H3;2-8,17H,1H3;/q-1
• InChIKey: HTHZQAVVVJLRJY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.90
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane?

The IUPAC name of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane (CID 58937518) is 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane.

What is the SMILES notation for 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane?

The canonical SMILES for 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane is C[Si](C)(C)c1c[c-]c(-c2nccc3ccccc23)cc1.Cc1ccc(O)c(-n2nc3ccccc3n2)c1.[Ir].

What is the InChIKey of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane?

The InChIKey is HTHZQAVVVJLRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NSi.C13H11N3O.Ir/c1-20(2,3)16-10-8-15(9-11-16)18-17-7-5-4-6-14(17)12-13-19-18;1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16;/h4-8,10-13H,1-3H3;2-8,17H,1H3;/q-1;;.

What are the key properties of 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane?

2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane has a molecular weight of 693.90 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-2-yl)-4-methylphenol;iridium;(4-isoquinolin-1-ylbenzene-5-id-1-yl)-trimethylsilane is sourced from PubChem (CID 58937518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).