bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)

C72H64F10Ir2N14-8 — CID 153425446

About bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)

bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) (PubChem CID 153425446) has the molecular formula C72H64F10Ir2N14-8 and a molecular weight of 1699.82 g/mol. Its IUPAC name is bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium).

Molecular Properties

• Compound Name: bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)
• PubChem CID: 153425446
• Molecular Formula: C72H64F10Ir2N14-8
• Molecular Weight: 1699.82 g/mol
• Exact Mass: 1700.46
• IUPAC Name: bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)
• SMILES: CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)C)n2)cc1.CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)C)n2)cc1.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.[Ir].[Ir]
• InChI: InChI=1S/2C21H22F3N5.2C15H10F2N2.2Ir/c2*1-19(2,3)13-9-7-12(8-10-13)16-25-17(27-18(26-16)20(4,5)6)14-11-15(29-28-14)21(22,23)24;2*16-12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(17)4-8-15;;/h2*7,9-11H,1-6H3;2*1-7,9-11H;;/q4*-2
• InChIKey: FHBMLCJHAHLYFC-UHFFFAOYSA-N
• XLogP: 17.30
• TPSA: 144.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.82
LogP ≤ 5	17.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)?

The IUPAC name of bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) (CID 153425446) is bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium).

What is the SMILES notation for bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)?

The canonical SMILES for bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) is CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)C)n2)cc1.CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)nc(C(C)(C)C)n2)cc1.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.Fc1c[c-]c(N2C=CN(c3ccc(F)cc3)[CH-]2)cc1.[Ir].[Ir].

What is the InChIKey of bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)?

The InChIKey is FHBMLCJHAHLYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H22F3N5.2C15H10F2N2.2Ir/c2*1-19(2,3)13-9-7-12(8-10-13)16-25-17(27-18(26-16)20(4,5)6)14-11-15(29-28-14)21(22,23)24;2*16-12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(17)4-8-15;;/h2*7,9-11H,1-6H3;2*1-7,9-11H;;/q4*-2;;.

What are the key properties of bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)?

bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) has a molecular weight of 1699.82 g/mol, XLogP of 17.30, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-tert-butyl-4-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1,3,5-triazine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) is sourced from PubChem (CID 153425446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).