8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

C43H35IrN3O-2 — CID 176778862

About 8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 176778862) has the molecular formula C43H35IrN3O-2 and a molecular weight of 801.99 g/mol. Its IUPAC name is 8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

• Compound Name: 8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• PubChem CID: 176778862
• Molecular Formula: C43H35IrN3O-2
• Molecular Weight: 801.99 g/mol
• Exact Mass: 802.24
• IUPAC Name: 8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3cc(-c4cc5ccc(C(C)(C)C)cc5cc4C)ccn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C32H27N2O.C11H8N.Ir/c1-19-15-23-16-24(32(3,4)5)11-10-21(23)17-28(19)22-13-14-33-29(18-22)27-8-6-7-25-26-12-9-20(2)34-31(26)35-30(25)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-7,9-18H,1-5H3;1-6,8-9H;/q2*-1
• InChIKey: BQCYEUBRDOOWTQ-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.99
LogP ≤ 5	11.12
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-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?

The IUPAC name of 8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 176778862) is 8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

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

The canonical SMILES for 8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is Cc1ccc2c(n1)oc1c(-c3cc(-c4cc5ccc(C(C)(C)C)cc5cc4C)ccn3)[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.

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

The InChIKey is BQCYEUBRDOOWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N2O.C11H8N.Ir/c1-19-15-23-16-24(32(3,4)5)11-10-21(23)17-28(19)22-13-14-33-29(18-22)27-8-6-7-25-26-12-9-20(2)34-31(26)35-30(25)27;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-7,9-18H,1-5H3;1-6,8-9H;/q2*-1;.

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

8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 801.99 g/mol, XLogP of 11.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(6-tert-butyl-3-methylnaphthalen-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 176778862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).