bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)

C108H66F46Ir4N22O4-6 — CID 158442352

About bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)

bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (PubChem CID 158442352) has the molecular formula C108H66F46Ir4N22O4-6 and a molecular weight of 3378.64 g/mol. Its IUPAC name is bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine).

Molecular Properties

• Compound Name: bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• PubChem CID: 158442352
• Molecular Formula: C108H66F46Ir4N22O4-6
• Molecular Weight: 3378.64 g/mol
• Exact Mass: 3380.35
• IUPAC Name: bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• SMILES: CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C23H12F16N3.2C17H12F4N3.2C8H4F3N4.2C6H5NO2.4Ir/c2*1-16(24,25)18(28,29)20(32,33)22(36,37)23(38,39)21(34,35)19(30,31)17(26,27)15-41-40-14(12-8-4-2-5-9-12)42(15)13-10-6-3-7-11-13;2*1-16(18,19)17(20,21)15-23-22-14(12-8-4-2-5-9-12)24(15)13-10-6-3-7-11-13;2*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;;;;/h2*2-8,10-11H,1H3;2*2-8,10-11H,1H3;2*1-4H;2*1-4H,(H,8,9);;;;/q6*-1
• InChIKey: PQEYQOAHQXKSQS-UHFFFAOYSA-N
• XLogP: 30.13
• TPSA: 328.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3378.64
LogP ≤ 5	30.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

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 bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The IUPAC name of bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (CID 158442352) is bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine).

What is the SMILES notation for bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The canonical SMILES for bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(F)(F)C(F)(F)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The InChIKey is PQEYQOAHQXKSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H12F16N3.2C17H12F4N3.2C8H4F3N4.2C6H5NO2.4Ir/c2*1-16(24,25)18(28,29)20(32,33)22(36,37)23(38,39)21(34,35)19(30,31)17(26,27)15-41-40-14(12-8-4-2-5-9-12)42(15)13-10-6-3-7-11-13;2*1-16(18,19)17(20,21)15-23-22-14(12-8-4-2-5-9-12)24(15)13-10-6-3-7-11-13;2*9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;2*8-6(9)5-3-1-2-4-7-5;;;;/h2*2-8,10-11H,1H3;2*2-8,10-11H,1H3;2*1-4H;2*1-4H,(H,8,9);;;;/q6*-1;;;;;;.

What are the key properties of bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) has a molecular weight of 3378.64 g/mol, XLogP of 30.13, 32 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorononyl)-4-phenyl-5-phenyl-1,2,4-triazole);tetrakis(iridium);bis(4-phenyl-3-phenyl-5-(1,1,2,2-tetrafluoropropyl)-1,2,4-triazole);bis(pyridine-2-carboxylic acid);bis(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is sourced from PubChem (CID 158442352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).