2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine

C24H16F2IrN6O-2 — CID 20759582

About 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine

2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (PubChem CID 20759582) has the molecular formula C24H16F2IrN6O-2 and a molecular weight of 634.65 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine.

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
• PubChem CID: 20759582
• Molecular Formula: C24H16F2IrN6O-2
• Molecular Weight: 634.65 g/mol
• Exact Mass: 635.10
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
• SMILES: COc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].c1ccc(-c2nc(-c3cccnc3)n[n-]2)nc1
• InChI: InChI=1S/C12H8F2NO.C12H8N5.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-2-7-14-10(5-1)12-15-11(16-17-12)9-4-3-6-13-8-9;/h2,4-7H,1H3;1-8H;/q2*-1
• InChIKey: RTQYJRBQTCWOLQ-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 87.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (CID 20759582) is 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine.

What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is COc1ccnc(-c2[c-]cc(F)cc2F)c1.[Ir].c1ccc(-c2nc(-c3cccnc3)n[n-]2)nc1.

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

The InChIKey is RTQYJRBQTCWOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2NO.C12H8N5.Ir/c1-16-9-4-5-15-12(7-9)10-3-2-8(13)6-11(10)14;1-2-7-14-10(5-1)12-15-11(16-17-12)9-4-3-6-13-8-9;/h2,4-7H,1H3;1-8H;/q2*-1;.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine has a molecular weight of 634.65 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)-4-methoxypyridine;iridium;2-(5-pyridin-3-yl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is sourced from PubChem (CID 20759582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).