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

C74H54F10Ir2N12-8 — CID 153425447

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

bis(2-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) (PubChem CID 153425447) has the molecular formula C74H54F10Ir2N12-8 and a molecular weight of 1685.74 g/mol. Its IUPAC name is bis(2-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium).

Molecular Properties

• Compound Name: bis(2-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)
• PubChem CID: 153425447
• Molecular Formula: C74H54F10Ir2N12-8
• Molecular Weight: 1685.74 g/mol
• Exact Mass: 1686.37
• IUPAC Name: bis(2-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);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)c3ccccc3n2)cc1.CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)c3ccccc3n2)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/2C22H17F3N4.2C15H10F2N2.2Ir/c2*1-21(2,3)14-10-8-13(9-11-14)20-26-16-7-5-4-6-15(16)19(27-20)17-12-18(29-28-17)22(23,24)25;2*16-12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(17)4-8-15;;/h2*4-8,10-12H,1-3H3;2*1-7,9-11H;;/q4*-2
• InChIKey: GPJKTUXZDCNHKG-UHFFFAOYSA-N
• XLogP: 18.22
• TPSA: 118.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1685.74
LogP ≤ 5	18.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(2-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) (CID 153425447) is bis(2-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);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-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)?

The canonical SMILES for bis(2-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);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)c3ccccc3n2)cc1.CC(C)(C)c1c[c-]c(-c2nc(-c3cc(C(F)(F)F)n[n-]3)c3ccccc3n2)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-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium)?

The InChIKey is GPJKTUXZDCNHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17F3N4.2C15H10F2N2.2Ir/c2*1-21(2,3)14-10-8-13(9-11-14)20-26-16-7-5-4-6-15(16)19(27-20)17-12-18(29-28-17)22(23,24)25;2*16-12-1-5-14(6-2-12)18-9-10-19(11-18)15-7-3-13(17)4-8-15;;/h2*4-8,10-12H,1-3H3;2*1-7,9-11H;;/q4*-2;;.

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

bis(2-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) has a molecular weight of 1685.74 g/mol, XLogP of 18.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-tert-butylbenzene-6-id-1-yl)-4-[3-(trifluoromethyl)pyrazol-1-id-5-yl]quinazoline);bis(1-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-2H-imidazol-2-ide);bis(iridium) is sourced from PubChem (CID 153425447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).