2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

C39H32FIrN3O-2 — CID 140677198

About 2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 140677198) has the molecular formula C39H32FIrN3O-2 and a molecular weight of 769.92 g/mol. Its IUPAC name is 2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: 2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 140677198
• Molecular Formula: C39H32FIrN3O-2
• Molecular Weight: 769.92 g/mol
• Exact Mass: 770.22
• IUPAC Name: 2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
• SMILES: Cc1ccc(-c2[c-]cc(C(C)C)cc2)nc1C.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C23H14FN2O.C16H18N.Ir/c1-14-5-10-19-18-3-2-4-20(22(18)27-23(19)26-14)21-13-16(11-12-25-21)15-6-8-17(24)9-7-15;1-11(2)14-6-8-15(9-7-14)16-10-5-12(3)13(4)17-16;/h2-3,5-13H,1H3;5-8,10-11H,1-4H3;/q2*-1
• InChIKey: CIIXJMICACODLH-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.92
LogP ≤ 5	10.24
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 2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of 2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 140677198) is 2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

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

The canonical SMILES for 2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is Cc1ccc(-c2[c-]cc(C(C)C)cc2)nc1C.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)[c-]ccc12.[Ir].

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

The InChIKey is CIIXJMICACODLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN2O.C16H18N.Ir/c1-14-5-10-19-18-3-2-4-20(22(18)27-23(19)26-14)21-13-16(11-12-25-21)15-6-8-17(24)9-7-15;1-11(2)14-6-8-15(9-7-14)16-10-5-12(3)13(4)17-16;/h2-3,5-13H,1H3;5-8,10-11H,1-4H3;/q2*-1;.

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

2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 769.92 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-6-(4-propan-2-ylbenzene-6-id-1-yl)pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 140677198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).