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

C28H18F7IrN8 — CID 58567834

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

bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 58567834) has the molecular formula C28H18F7IrN8 and a molecular weight of 791.71 g/mol. Its IUPAC name is bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 58567834
• Molecular Formula: C28H18F7IrN8
• Molecular Weight: 791.71 g/mol
• Exact Mass: 792.12
• IUPAC Name: bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1[c-]c(Cn2cccn2)c(F)cc1.Fc1[c-]c(Cn2cccn2)c(F)cc1.[Ir+3]
• InChI: InChI=1S/2C10H7F2N2.C8H4F3N4.Ir/c2*11-9-2-3-10(12)8(6-9)7-14-5-1-4-13-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*1-5H,7H2;1-4H;/q3*-1;+3
• InChIKey: UJJMIJASMGASQN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 88.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.71
LogP ≤ 5	5.53
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 bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 58567834) is bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

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

The canonical SMILES for bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1[c-]c(Cn2cccn2)c(F)cc1.Fc1[c-]c(Cn2cccn2)c(F)cc1.[Ir+3].

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

The InChIKey is UJJMIJASMGASQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H7F2N2.C8H4F3N4.Ir/c2*11-9-2-3-10(12)8(6-9)7-14-5-1-4-13-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2*1-5H,7H2;1-4H;/q3*-1;+3.

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

bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 791.71 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[(2,5-difluorobenzene-6-id-1-yl)methyl]pyrazole);iridium(3+);2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 58567834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).