bis(2-tert-butyl-4-(2,4-difluorobenzene-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)

C64H44F14Ir2N14-8 — CID 153425435

About bis(2-tert-butyl-4-(2,4-difluorobenzene-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-(2,4-difluorobenzene-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 153425435) has the molecular formula C64H44F14Ir2N14-8 and a molecular weight of 1659.56 g/mol. Its IUPAC name is bis(2-tert-butyl-4-(2,4-difluorobenzene-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-(2,4-difluorobenzene-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: 153425435
• Molecular Formula: C64H44F14Ir2N14-8
• Molecular Weight: 1659.56 g/mol
• Exact Mass: 1660.30
• IUPAC Name: bis(2-tert-butyl-4-(2,4-difluorobenzene-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(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(F)cc2F)n1.CC(C)(C)c1nc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(F)cc2F)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/2C17H12F5N5.2C15H10F2N2.2Ir/c2*1-16(2,3)15-24-13(9-5-4-8(18)6-10(9)19)23-14(25-15)11-7-12(27-26-11)17(20,21)22;2*16-12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(17)4-8-15;;/h2*4,6-7H,1-3H3;2*1-7,9-11H;;/q4*-2
• InChIKey: DREYXZGKGLOVIX-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 144.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1659.56
LogP ≤ 5	15.26
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-(2,4-difluorobenzene-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-(2,4-difluorobenzene-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 153425435) is bis(2-tert-butyl-4-(2,4-difluorobenzene-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-(2,4-difluorobenzene-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-(2,4-difluorobenzene-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(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(F)cc2F)n1.CC(C)(C)c1nc(-c2cc(C(F)(F)F)n[n-]2)nc(-c2[c-]cc(F)cc2F)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-(2,4-difluorobenzene-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 DREYXZGKGLOVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12F5N5.2C15H10F2N2.2Ir/c2*1-16(2,3)15-24-13(9-5-4-8(18)6-10(9)19)23-14(25-15)11-7-12(27-26-11)17(20,21)22;2*16-12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(17)4-8-15;;/h2*4,6-7H,1-3H3;2*1-7,9-11H;;/q4*-2;;.

What are the key properties of bis(2-tert-butyl-4-(2,4-difluorobenzene-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-(2,4-difluorobenzene-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 1659.56 g/mol, XLogP of 15.26, 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-(2,4-difluorobenzene-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 153425435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).