2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole

C29H17F7IrN6-2 — CID 140679225

About 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole

2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole (PubChem CID 140679225) has the molecular formula C29H17F7IrN6-2 and a molecular weight of 774.70 g/mol. Its IUPAC name is 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole.

Molecular Properties

• Compound Name: 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole
• PubChem CID: 140679225
• Molecular Formula: C29H17F7IrN6-2
• Molecular Weight: 774.70 g/mol
• Exact Mass: 775.10
• IUPAC Name: 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole
• SMILES: FC(F)(F)C(F)(F)C(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1
• InChI: InChI=1S/C19H13N2.C10H4F7N4.Ir/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;11-8(12,9(13,14)10(15,16)17)7-19-6(20-21-7)5-3-1-2-4-18-5;/h1-9,11-14H;1-4H;/q2*-1
• InChIKey: YDYPGDFIQFUXNL-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 70.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.70
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole?

The IUPAC name of 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole (CID 140679225) is 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole.

What is the SMILES notation for 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole?

The canonical SMILES for 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole is FC(F)(F)C(F)(F)C(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1nc2ccccc2n1-c1ccccc1.

What is the InChIKey of 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole?

The InChIKey is YDYPGDFIQFUXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N2.C10H4F7N4.Ir/c1-3-9-15(10-4-1)19-20-17-13-7-8-14-18(17)21(19)16-11-5-2-6-12-16;11-8(12,9(13,14)10(15,16)17)7-19-6(20-21-7)5-3-1-2-4-18-5;/h1-9,11-14H;1-4H;/q2*-1;.

What are the key properties of 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole?

2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole has a molecular weight of 774.70 g/mol, XLogP of 7.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1,1,2,2,3,3,3-heptafluoropropyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;iridium;1-phenyl-2-phenylbenzimidazole is sourced from PubChem (CID 140679225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).