2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)

C29H18F8IrN9 — CID 59729591

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (PubChem CID 59729591) has the molecular formula C29H18F8IrN9 and a molecular weight of 836.73 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine).

Molecular Properties

• Compound Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• PubChem CID: 59729591
• Molecular Formula: C29H18F8IrN9
• Molecular Weight: 836.73 g/mol
• Exact Mass: 837.12
• IUPAC Name: 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• SMILES: Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
• InChI: InChI=1S/C11H6F2N.2C9H6F3N4.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h1-4,6-7H;2*2-4H,1H3;/q3*-1;+3
• InChIKey: XTBZSFKAMQSBMO-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 118.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.73
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (CID 59729591) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-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)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].

What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The InChIKey is XTBZSFKAMQSBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F2N.2C9H6F3N4.Ir/c12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;/h1-4,6-7H;2*2-4H,1H3;/q3*-1;+3.

What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) has a molecular weight of 836.73 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium(3+);bis(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is sourced from PubChem (CID 59729591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).