3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane

C69H75F8Ir2N9NiO2PPd-3 — CID 159669991

IUPAC3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane
SMILESCC(c1nnc(-c2[c-]cc(C(F)(F)F)cc2)[nH]1)C(C)(C)C.CCC(C)c1nc(-c2[c-]ccc(-c3c(F)c(F)c(F)c(F)c3F)c2)c2ccccn12.CCCC(C)c1nc(C(C)(C)Pc2ccccc2)no1.Cc1c[c-]c(-c2noc(CC(C)(C)C)n2)c(C)c1.[Ir].[Ir].[Ni].[Pd]
InChIInChI=1S/C23H16F5N2.C16H23N2OP.C15H17F3N3.C15H19N2O.2Ir.Ni.Pd/c1-3-12(2)23-29-22(15-9-4-5-10-30(15)23)14-8-6-7-13(11-14)16-17(24)19(26)21(28)20(27)18(16)25;1-5-9-12(2)14-17-15(18-19-14)16(3,4)20-13-10-7-6-8-11-13;1-9(14(2,3)4)12-19-13(21-20-12)10-5-7-11(8-6-10)15(16,17)18;1-10-6-7-12(11(2)8-10)14-16-13(18-17-14)9-15(3,4)5;;;;/h4-7,9-12H,3H2,1-2H3;6-8,10-12,20H,5,9H2,1-4H3;5,7-9H,1-4H3,(H,19,20,21);6,8H,9H2,1-5H3;;;;/q-1;;2*-1;;;;
InChIKeyNSTZVAMLUZYABH-UHFFFAOYSA-N
MW1794.92 g/mol
LogP19.06
Rot. Bonds14

About 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane

3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane (PubChem CID 159669991) has the molecular formula C69H75F8Ir2N9NiO2PPd-3 and a molecular weight of 1794.92 g/mol. Its IUPAC name is 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane.

Molecular Properties

Compound Name3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane
PubChem CID159669991
Molecular FormulaC69H75F8Ir2N9NiO2PPd-3
Molecular Weight1794.92 g/mol
Exact Mass1794.33
IUPAC Name3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane
SMILESCC(c1nnc(-c2[c-]cc(C(F)(F)F)cc2)[nH]1)C(C)(C)C.CCC(C)c1nc(-c2[c-]ccc(-c3c(F)c(F)c(F)c(F)c3F)c2)c2ccccn12.CCCC(C)c1nc(C(C)(C)Pc2ccccc2)no1.Cc1c[c-]c(-c2noc(CC(C)(C)C)n2)c(C)c1.[Ir].[Ir].[Ni].[Pd]
InChIInChI=1S/C23H16F5N2.C16H23N2OP.C15H17F3N3.C15H19N2O.2Ir.Ni.Pd/c1-3-12(2)23-29-22(15-9-4-5-10-30(15)23)14-8-6-7-13(11-14)16-17(24)19(26)21(28)20(27)18(16)25;1-5-9-12(2)14-17-15(18-19-14)16(3,4)20-13-10-7-6-8-11-13;1-9(14(2,3)4)12-19-13(21-20-12)10-5-7-11(8-6-10)15(16,17)18;1-10-6-7-12(11(2)8-10)14-16-13(18-17-14)9-15(3,4)5;;;;/h4-7,9-12H,3H2,1-2H3;6-8,10-12,20H,5,9H2,1-4H3;5,7-9H,1-4H3,(H,19,20,21);6,8H,9H2,1-5H3;;;;/q-1;;2*-1;;;;
InChIKeyNSTZVAMLUZYABH-UHFFFAOYSA-N
XLogP19.06
TPSA136.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001794.92
LogP ≤ 519.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane?
The IUPAC name of 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane (CID 159669991) is 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane.
What is the SMILES notation for 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane?
The canonical SMILES for 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane is CC(c1nnc(-c2[c-]cc(C(F)(F)F)cc2)[nH]1)C(C)(C)C.CCC(C)c1nc(-c2[c-]ccc(-c3c(F)c(F)c(F)c(F)c3F)c2)c2ccccn12.CCCC(C)c1nc(C(C)(C)Pc2ccccc2)no1.Cc1c[c-]c(-c2noc(CC(C)(C)C)n2)c(C)c1.[Ir].[Ir].[Ni].[Pd].
What is the InChIKey of 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane?
The InChIKey is NSTZVAMLUZYABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F5N2.C16H23N2OP.C15H17F3N3.C15H19N2O.2Ir.Ni.Pd/c1-3-12(2)23-29-22(15-9-4-5-10-30(15)23)14-8-6-7-13(11-14)16-17(24)19(26)21(28)20(27)18(16)25;1-5-9-12(2)14-17-15(18-19-14)16(3,4)20-13-10-7-6-8-11-13;1-9(14(2,3)4)12-19-13(21-20-12)10-5-7-11(8-6-10)15(16,17)18;1-10-6-7-12(11(2)8-10)14-16-13(18-17-14)9-15(3,4)5;;;;/h4-7,9-12H,3H2,1-2H3;6-8,10-12,20H,5,9H2,1-4H3;5,7-9H,1-4H3,(H,19,20,21);6,8H,9H2,1-5H3;;;;/q-1;;2*-1;;;;.
What are the key properties of 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane?
3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane has a molecular weight of 1794.92 g/mol, XLogP of 19.06, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[3-(2,3,4,5,6-pentafluorophenyl)benzene-6-id-1-yl]imidazo[1,5-a]pyridine;3-(2,4-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-1,2,4-oxadiazole;3-(3,3-dimethylbutan-2-yl)-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole;bis(iridium);nickel;palladium;2-(5-pentan-2-yl-1,2,4-oxadiazol-3-yl)propan-2-yl-phenylphosphane is sourced from PubChem (CID 159669991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).