2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+)

C42H28F6IrN3O2 — CID 58388414

About 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+)

2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+) (PubChem CID 58388414) has the molecular formula C42H28F6IrN3O2 and a molecular weight of 912.91 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+).

Molecular Properties

• Compound Name: 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+)
• PubChem CID: 58388414
• Molecular Formula: C42H28F6IrN3O2
• Molecular Weight: 912.91 g/mol
• Exact Mass: 913.17
• IUPAC Name: 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+)
• SMILES: Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(OCC1CC2C=CC1C2)c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir+3]
• InChI: InChI=1S/C20H16F2NO2.2C11H6F2N.Ir/c21-16-7-6-15(17-3-1-2-8-23-17)19(22)18(16)20(24)25-11-14-10-12-4-5-13(14)9-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-5,7-8,12-14H,9-11H2;2*1-4,6-7H;/q3*-1;+3
• InChIKey: YEURLJPBGAKGIC-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 64.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.91
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+)?

The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+) (CID 58388414) is 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+).

What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+)?

The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+) is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(OCC1CC2C=CC1C2)c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir+3].

What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+)?

The InChIKey is YEURLJPBGAKGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2NO2.2C11H6F2N.Ir/c21-16-7-6-15(17-3-1-2-8-23-17)19(22)18(16)20(24)25-11-14-10-12-4-5-13(14)9-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;/h1-5,7-8,12-14H,9-11H2;2*1-4,6-7H;/q3*-1;+3.

What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+)?

2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+) has a molecular weight of 912.91 g/mol, XLogP of 9.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+) is sourced from PubChem (CID 58388414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).