2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)

C35H24F2IrN3 — CID 58898335

About 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)

2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) (PubChem CID 58898335) has the molecular formula C35H24F2IrN3 and a molecular weight of 716.81 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
• PubChem CID: 58898335
• Molecular Formula: C35H24F2IrN3
• Molecular Weight: 716.81 g/mol
• Exact Mass: 717.16
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)
• SMILES: Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Fc1c[c-]c(-c2cccc(-c3[c-]cccc3)n2)c(F)c1.[Ir+3]
• InChI: InChI=1S/C18H15N2.C17H9F2N.Ir/c1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;18-13-9-10-14(15(19)11-13)17-8-4-7-16(20-17)12-5-2-1-3-6-12;/h3-11H,1-2H3;1-5,7-9,11H;/q-1;-2;+3
• InChIKey: ZFBVRTUYFUYEJV-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.81
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) (CID 58898335) is 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+).

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) is Cc1cc(C)c(-c2ccccn2)[c-]c1-c1ccccn1.Fc1c[c-]c(-c2cccc(-c3[c-]cccc3)n2)c(F)c1.[Ir+3].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)?

The InChIKey is ZFBVRTUYFUYEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2.C17H9F2N.Ir/c1-13-11-14(2)16(18-8-4-6-10-20-18)12-15(13)17-7-3-5-9-19-17;18-13-9-10-14(15(19)11-13)17-8-4-7-16(20-17)12-5-2-1-3-6-12;/h3-11H,1-2H3;1-5,7-9,11H;/q-1;-2;+3.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+)?

2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) has a molecular weight of 716.81 g/mol, XLogP of 8.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-6-phenylpyridine;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iridium(3+) is sourced from PubChem (CID 58898335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).