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-methyl-2H-imidazol-2-ide);bis(iridium)

C₆₄H₅₂F₈Ir₂N₁₂-8 — CID 153425452

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-methyl-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-methyl-2H-imidazol-2-ide);bis(iridium) (PubChem CID 153425452) has the molecular formula C₆₄H₅₂F₈Ir₂N₁₂-8 and a molecular weight of 1525.62 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-methyl-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-methyl-2H-imidazol-2-ide);bis(iridium)
• PubChem CID: 153425452
• Molecular Formula: C₆₄H₅₂F₈Ir₂N₁₂-8
• Molecular Weight: 1525.62 g/mol
• Exact Mass: 1526.36
• 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-methyl-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.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.[Ir].[Ir]
• InChI: InChI=1S/2C22H17F3N4.2C10H9FN2.2Ir/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*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*4-8,10-12H,1-3H3;2*2-4,6-8H,1H3;;/q4*-2
• InChIKey: GKXQYLCWIICIPI-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 118.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1525.62
LogP ≤ 5	14.80
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-methyl-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-methyl-2H-imidazol-2-ide);bis(iridium) (CID 153425452) 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-methyl-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-methyl-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-methyl-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.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.[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-methyl-2H-imidazol-2-ide);bis(iridium)?

The InChIKey is GKXQYLCWIICIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17F3N4.2C10H9FN2.2Ir/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*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h2*4-8,10-12H,1-3H3;2*2-4,6-8H,1H3;;/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-methyl-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-methyl-2H-imidazol-2-ide);bis(iridium) has a molecular weight of 1525.62 g/mol, XLogP of 14.80, 6 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-methyl-2H-imidazol-2-ide);bis(iridium) is sourced from PubChem (CID 153425452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153425452 — identifiers, structure, computed properties (public domain)

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