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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C84H62F6Ir2N6O4 — CID 159142896

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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 159142896) has the molecular formula C84H62F6Ir2N6O4 and a molecular weight of 1717.88 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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• PubChem CID: 159142896
• Molecular Formula: C84H62F6Ir2N6O4
• Molecular Weight: 1717.88 g/mol
• Exact Mass: 1718.40
• 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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
• 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.O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C20H16F2NO2.C20H18NO2.2C11H6F2N.2C11H8N.2Ir/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;22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-5,7-8,12-14H,9-11H2;1-7,9-10,15,17-18H,11-13H2;2*1-4,6-7H;2*1-6,8-9H;;/q6*-1;2*+3
• InChIKey: RRDZBRCNGIAFMS-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 129.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1717.88
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 159142896) 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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate 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.O=C(OCc1c[c-]c(-c2ccccn2)cc1)C1CC2C=CC1C2.[Ir+3].[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

The InChIKey is RRDZBRCNGIAFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2NO2.C20H18NO2.2C11H6F2N.2C11H8N.2Ir/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;22-20(18-12-15-6-9-17(18)11-15)23-13-14-4-7-16(8-5-14)19-3-1-2-10-21-19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-5,7-8,12-14H,9-11H2;1-7,9-10,15,17-18H,11-13H2;2*1-4,6-7H;2*1-6,8-9H;;/q6*-1;2*+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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?

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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 1717.88 g/mol, XLogP of 18.75, 12 rotatable bonds, 0 hydrogen bond donors, and 10 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);bis(iridium(3+));bis(2-phenylpyridine);(4-pyridin-2-ylbenzene-5-id-1-yl)methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 159142896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).