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

C46H39IrN3O-2 — CID 162709485

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

8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium (PubChem CID 162709485) has the molecular formula C46H39IrN3O-2 and a molecular weight of 842.06 g/mol. Its IUPAC name is 8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium
• PubChem CID: 162709485
• Molecular Formula: C46H39IrN3O-2
• Molecular Weight: 842.06 g/mol
• Exact Mass: 842.27
• IUPAC Name: 8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium
• SMILES: CC(C)(C)Cc1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1.Cc1ccc2c(n1)oc1c(-c3ncccc3Cc3ccccc3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C24H17N2O.C22H22N.Ir/c1-16-12-13-20-19-10-5-11-21(23(19)27-24(20)26-16)22-18(9-6-14-25-22)15-17-7-3-2-4-8-17;1-22(2,3)16-17-13-14-23-21(15-17)20-11-9-19(10-12-20)18-7-5-4-6-8-18;/h2-10,12-14H,15H2,1H3;4-11,13-15H,16H2,1-3H3;/q2*-1
• InChIKey: JNZUVVDZJKOZES-UHFFFAOYSA-N
• XLogP: 11.54
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.06
LogP ≤ 5	11.54
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 8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium?

The IUPAC name of 8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium (CID 162709485) is 8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium.

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

The canonical SMILES for 8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium is CC(C)(C)Cc1ccnc(-c2[c-]cc(-c3ccccc3)cc2)c1.Cc1ccc2c(n1)oc1c(-c3ncccc3Cc3ccccc3)[c-]ccc12.[Ir].

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

The InChIKey is JNZUVVDZJKOZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N2O.C22H22N.Ir/c1-16-12-13-20-19-10-5-11-21(23(19)27-24(20)26-16)22-18(9-6-14-25-22)15-17-7-3-2-4-8-17;1-22(2,3)16-17-13-14-23-21(15-17)20-11-9-19(10-12-20)18-7-5-4-6-8-18;/h2-10,12-14H,15H2,1H3;4-11,13-15H,16H2,1-3H3;/q2*-1;.

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

8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium has a molecular weight of 842.06 g/mol, XLogP of 11.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-benzyl-2-pyridinyl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;4-(2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;iridium is sourced from PubChem (CID 162709485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).