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

C77H42F18Ir3N29 — CID 159753435

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

tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (PubChem CID 159753435) has the molecular formula C77H42F18Ir3N29 and a molecular weight of 2292.00 g/mol. Its IUPAC name is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine).

Molecular Properties

• Compound Name: tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• PubChem CID: 159753435
• Molecular Formula: C77H42F18Ir3N29
• Molecular Weight: 2292.00 g/mol
• Exact Mass: 2293.28
• IUPAC Name: tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• SMILES: FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir+3].c1ccc(-c2nnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1
• InChI: InChI=1S/3C11H6F2N.4C8H4F3N4.2C6H4N5.3Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h3*1-4,6-7H;4*1-4H;2*1-4H;;;/q9*-1;3*+3
• InChIKey: BRCPOJHAIOLCBW-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 381.07 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 9
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.00
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (CID 159753435) is tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine).

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

The canonical SMILES for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir+3].[Ir+3].[Ir+3].c1ccc(-c2nnn[n-]2)nc1.c1ccc(-c2nnn[n-]2)nc1.

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

The InChIKey is BRCPOJHAIOLCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H6F2N.4C8H4F3N4.2C6H4N5.3Ir/c3*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*1-2-4-7-5(3-1)6-8-10-11-9-6;;;/h3*1-4,6-7H;4*1-4H;2*1-4H;;;/q9*-1;3*+3.

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

tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) has a molecular weight of 2292.00 g/mol, XLogP of 14.31, 9 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);tris(iridium(3+));bis(2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridine);tetrakis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is sourced from PubChem (CID 159753435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).