2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C39H33IrN3O-2 — CID 154591112

About 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide

2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 154591112) has the molecular formula C39H33IrN3O-2 and a molecular weight of 751.93 g/mol. Its IUPAC name is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 154591112
• Molecular Formula: C39H33IrN3O-2
• Molecular Weight: 751.93 g/mol
• Exact Mass: 752.23
• IUPAC Name: 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.[Ir]
• InChI: InChI=1S/C24H17N2O.C15H16N.Ir/c1-15-6-9-17(10-7-15)18-12-13-25-22(14-18)21-5-3-4-19-20-11-8-16(2)26-24(20)27-23(19)21;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;/h3-4,6-14H,1-2H3;4-7,9-11H,1-3H3;/q2*-1
• InChIKey: WLJFUBLJMCCHQN-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 154591112) is 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CC(C)(C)c1c[c-]c(-c2ccccn2)cc1.Cc1ccc(-c2ccnc(-c3[c-]ccc4c3oc3nc(C)ccc34)c2)cc1.[Ir].

What is the InChIKey of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is WLJFUBLJMCCHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2O.C15H16N.Ir/c1-15-6-9-17(10-7-15)18-12-13-25-22(14-18)21-5-3-4-19-20-11-8-16(2)26-24(20)27-23(19)21;1-15(2,3)13-9-7-12(8-10-13)14-6-4-5-11-16-14;/h3-4,6-14H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;.

What are the key properties of 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 751.93 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylbenzene-6-id-1-yl)pyridine;iridium;2-methyl-8-[4-(4-methylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 154591112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).