iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C49H43IrN3Si-2 — CID 164750058

About iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 164750058) has the molecular formula C49H43IrN3Si-2 and a molecular weight of 894.21 g/mol. Its IUPAC name is iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

• Compound Name: iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• PubChem CID: 164750058
• Molecular Formula: C49H43IrN3Si-2
• Molecular Weight: 894.21 g/mol
• Exact Mass: 894.29
• IUPAC Name: iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
• SMILES: CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1nc2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C31H19N2.C18H24NSi.Ir/c1-2-10-22(11-3-1)33-30-17-9-8-16-29(30)32-31(33)21-18-19-27-25-14-5-4-12-23(25)24-13-6-7-15-26(24)28(27)20-21;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-17,19-20H;6-9,12-14H,11H2,1-5H3;/q2*-1
• InChIKey: BSQGWMPNUQVXMQ-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.21
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The IUPAC name of iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 164750058) is iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

What is the SMILES notation for iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The canonical SMILES for iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1nc2ccccc2n1-c1ccccc1.

What is the InChIKey of iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

The InChIKey is BSQGWMPNUQVXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19N2.C18H24NSi.Ir/c1-2-10-22(11-3-1)33-30-17-9-8-16-29(30)32-31(33)21-18-19-27-25-14-5-4-12-23(25)24-13-6-7-15-26(24)28(27)20-21;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h1-17,19-20H;6-9,12-14H,11H2,1-5H3;/q2*-1;.

What are the key properties of iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?

iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 894.21 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-phenyl-2-(3H-triphenylen-3-id-2-yl)benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 164750058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).