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

C30H18F4IrN8+ — CID 153411989

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile (PubChem CID 153411989) has the molecular formula C30H18F4IrN8+ and a molecular weight of 758.74 g/mol. Its IUPAC name is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile
• PubChem CID: 153411989
• Molecular Formula: C30H18F4IrN8+
• Molecular Weight: 758.74 g/mol
• Exact Mass: 759.12
• IUPAC Name: bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile
• SMILES: C[n+]1n[n-]c(-c2ccc(C#N)cn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3]
• InChI: InChI=1S/2C11H6F2N.C8H6N6.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-14-12-8(11-13-14)7-3-2-6(4-9)5-10-7;/h2*1-4,6-7H;2-3,5H,1H3;/q2*-1;;+3
• InChIKey: CAILGFIBABZDSI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 106.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.74
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile?

The IUPAC name of bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile (CID 153411989) is bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile.

What is the SMILES notation for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile?

The canonical SMILES for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile is C[n+]1n[n-]c(-c2ccc(C#N)cn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].

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

The InChIKey is CAILGFIBABZDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H6F2N.C8H6N6.Ir/c2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-14-12-8(11-13-14)7-3-2-6(4-9)5-10-7;/h2*1-4,6-7H;2-3,5H,1H3;/q2*-1;;+3.

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

bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile has a molecular weight of 758.74 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);iridium(3+);6-(2-methyl-1,3-diaza-2-azonia-4-azanidacyclopenta-2,5-dien-5-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 153411989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).