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

C95H68F18Ir3N14O2-2 — CID 158472109

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

hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 158472109) has the molecular formula C95H68F18Ir3N14O2-2 and a molecular weight of 2356.30 g/mol. Its IUPAC name is hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 158472109
• Molecular Formula: C95H68F18Ir3N14O2-2
• Molecular Weight: 2356.30 g/mol
• Exact Mass: 2357.43
• IUPAC Name: hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CC.CC.CC.FC(F)(F)c1cc(-c2ccccn2)[n-]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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir+3].[Ir+3].[Ir]
• InChI: InChI=1S/6C11H6F2N.C9H5F3N3.C8H4F3N4.C6H5NO2.3C2H6.3Ir/c6*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;8-6(9)5-3-1-2-4-7-5;3*1-2;;;/h6*1-4,6-7H;1-5H;1-4H;1-4H,(H,8,9);3*1-2H3;;;/q8*-1;;;;;;2*+3
• InChIKey: YRVCELKGWJGMHX-UHFFFAOYSA-N
• XLogP: 24.45
• TPSA: 220.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2356.30
LogP ≤ 5	24.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 158472109) is hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

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

The canonical SMILES for hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC.CC.CC.FC(F)(F)c1cc(-c2ccccn2)[n-]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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir+3].[Ir+3].[Ir].

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

The InChIKey is YRVCELKGWJGMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/6C11H6F2N.C9H5F3N3.C8H4F3N4.C6H5NO2.3C2H6.3Ir/c6*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;8-6(9)5-3-1-2-4-7-5;3*1-2;;;/h6*1-4,6-7H;1-5H;1-4H;1-4H,(H,8,9);3*1-2H3;;;/q8*-1;;;;;;2*+3.

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

hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 2356.30 g/mol, XLogP of 24.45, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);ethane;iridium;bis(iridium(3+));pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 158472109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).