iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole

C49H30IrN2O2Se-2 — CID 153492964

About iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole

iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole (PubChem CID 153492964) has the molecular formula C49H30IrN2O2Se-2 and a molecular weight of 949.97 g/mol. Its IUPAC name is iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole.

Molecular Properties

• Compound Name: iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
• PubChem CID: 153492964
• Molecular Formula: C49H30IrN2O2Se-2
• Molecular Weight: 949.97 g/mol
• Exact Mass: 951.11
• IUPAC Name: iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole
• SMILES: COc1ccc(-c2cccc3c2[se]c2c(-c4ccccn4)[c-]ccc23)cc1.[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1noc2ccccc12
• InChI: InChI=1S/C25H14NO.C24H16NOSe.Ir/c1-2-9-19-17(7-1)18-8-3-4-10-20(18)23-15-16(13-14-21(19)23)25-22-11-5-6-12-24(22)27-26-25;1-26-17-13-11-16(12-14-17)18-6-4-7-19-20-8-5-9-21(24(20)27-23(18)19)22-10-2-3-15-25-22;/h1-12,14-15H;2-8,10-15H,1H3;/q2*-1
• InChIKey: YPOWNQRULIEJSB-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 48.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.97
LogP ≤ 5	12.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?

The IUPAC name of iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole (CID 153492964) is iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole.

What is the SMILES notation for iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?

The canonical SMILES for iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole is COc1ccc(-c2cccc3c2[se]c2c(-c4ccccn4)[c-]ccc23)cc1.[Ir].[c-]1cc2c3ccccc3c3ccccc3c2cc1-c1noc2ccccc12.

What is the InChIKey of iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?

The InChIKey is YPOWNQRULIEJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14NO.C24H16NOSe.Ir/c1-2-9-19-17(7-1)18-8-3-4-10-20(18)23-15-16(13-14-21(19)23)25-22-11-5-6-12-24(22)27-26-25;1-26-17-13-11-16(12-14-17)18-6-4-7-19-20-8-5-9-21(24(20)27-23(18)19)22-10-2-3-15-25-22;/h1-12,14-15H;2-8,10-15H,1H3;/q2*-1;.

What are the key properties of iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole?

iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole has a molecular weight of 949.97 g/mol, XLogP of 12.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[6-(4-methoxyphenyl)-3H-dibenzoselenophen-3-id-4-yl]pyridine;3-(3H-triphenylen-3-id-2-yl)-1,2-benzoxazole is sourced from PubChem (CID 153492964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).