bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium)

C95H99F2Ir2N8O2-3 — CID 161050207

About bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium)

bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium) (PubChem CID 161050207) has the molecular formula C95H99F2Ir2N8O2-3 and a molecular weight of 1807.32 g/mol. Its IUPAC name is bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium).

Molecular Properties

• Compound Name: bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium)
• PubChem CID: 161050207
• Molecular Formula: C95H99F2Ir2N8O2-3
• Molecular Weight: 1807.32 g/mol
• Exact Mass: 1807.71
• IUPAC Name: bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium)
• SMILES: CCCCc1ccc(C(=O)O)nc1.CCCc1nc(-c2[c-]cccc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1.CCCc1nc(-c2[c-]cccc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir]
• InChI: InChI=1S/2C37H40N3.C11H6F2N.C10H13NO2.2Ir/c2*1-8-12-34-38-35(28-13-10-9-11-14-28)40(39-34)33-24-29(26-15-19-31(20-16-26)36(2,3)4)23-30(25-33)27-17-21-32(22-18-27)37(5,6)7;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-3-4-8-5-6-9(10(12)13)11-7-8;;/h2*9-11,13,15-25H,8,12H2,1-7H3;1-4,6-7H;5-7H,2-4H2,1H3,(H,12,13);;/q3*-1
• InChIKey: FCRYZJYHAWZWSV-UHFFFAOYSA-N
• XLogP: 24.18
• TPSA: 124.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1807.32
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium)?

The IUPAC name of bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium) (CID 161050207) is bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium).

What is the SMILES notation for bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium)?

The canonical SMILES for bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium) is CCCCc1ccc(C(=O)O)nc1.CCCc1nc(-c2[c-]cccc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1.CCCc1nc(-c2[c-]cccc2)n(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].

What is the InChIKey of bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium)?

The InChIKey is FCRYZJYHAWZWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H40N3.C11H6F2N.C10H13NO2.2Ir/c2*1-8-12-34-38-35(28-13-10-9-11-14-28)40(39-34)33-24-29(26-15-19-31(20-16-26)36(2,3)4)23-30(25-33)27-17-21-32(22-18-27)37(5,6)7;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-3-4-8-5-6-9(10(12)13)11-7-8;;/h2*9-11,13,15-25H,8,12H2,1-7H3;1-4,6-7H;5-7H,2-4H2,1H3,(H,12,13);;/q3*-1;;;.

What are the key properties of bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium)?

bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium) has a molecular weight of 1807.32 g/mol, XLogP of 24.18, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-[3,5-bis(4-tert-butylphenyl)phenyl]-5-phenyl-3-propyl-1,2,4-triazole);5-butylpyridine-2-carboxylic acid;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(iridium) is sourced from PubChem (CID 161050207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).