bis(2-tert-butyl-4-[4-(trifluoromethyl)benzene-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)

C66H46F16Ir2N14-8 — CID 153425448

About bis(2-tert-butyl-4-[4-(trifluoromethyl)benzene-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-(trifluoromethyl)benzene-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 153425448) has the molecular formula C66H46F16Ir2N14-8 and a molecular weight of 1723.59 g/mol. Its IUPAC name is bis(2-tert-butyl-4-[4-(trifluoromethyl)benzene-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-(trifluoromethyl)benzene-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: 153425448
• Molecular Formula: C66H46F16Ir2N14-8
• Molecular Weight: 1723.59 g/mol
• Exact Mass: 1724.31
• IUPAC Name: bis(2-tert-butyl-4-[4-(trifluoromethyl)benzene-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)c1nc(-c2[c-]cc(C(F)(F)F)cc2)nc(-c2cc(C(F)(F)F)n[n-]2)n1.CC(C)(C)c1nc(-c2[c-]cc(C(F)(F)F)cc2)nc(-c2cc(C(F)(F)F)n[n-]2)n1.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/2C18H13F6N5.2C15H10F2N2.2Ir/c2*1-16(2,3)15-26-13(9-4-6-10(7-5-9)17(19,20)21)25-14(27-15)11-8-12(29-28-11)18(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*4,6-8H,1-3H3;2*1-7,9-11H;;/q4*-2
• InChIKey: LBJPSZZABDMTCS-UHFFFAOYSA-N
• XLogP: 16.75
• 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	1723.59
LogP ≤ 5	16.75
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-(trifluoromethyl)benzene-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-(trifluoromethyl)benzene-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 153425448) is bis(2-tert-butyl-4-[4-(trifluoromethyl)benzene-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-(trifluoromethyl)benzene-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-(trifluoromethyl)benzene-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)c1nc(-c2[c-]cc(C(F)(F)F)cc2)nc(-c2cc(C(F)(F)F)n[n-]2)n1.CC(C)(C)c1nc(-c2[c-]cc(C(F)(F)F)cc2)nc(-c2cc(C(F)(F)F)n[n-]2)n1.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-(trifluoromethyl)benzene-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 LBJPSZZABDMTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13F6N5.2C15H10F2N2.2Ir/c2*1-16(2,3)15-26-13(9-4-6-10(7-5-9)17(19,20)21)25-14(27-15)11-8-12(29-28-11)18(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*4,6-8H,1-3H3;2*1-7,9-11H;;/q4*-2;;.

What are the key properties of bis(2-tert-butyl-4-[4-(trifluoromethyl)benzene-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-(trifluoromethyl)benzene-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 1723.59 g/mol, XLogP of 16.75, 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-(trifluoromethyl)benzene-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 153425448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).