bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium)

C66H54F8Ir2N10-8 — CID 153425453

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

bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium) (PubChem CID 153425453) has the molecular formula C66H54F8Ir2N10-8 and a molecular weight of 1523.65 g/mol. Its IUPAC name is bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium).

Molecular Properties

• Compound Name: bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium)
• PubChem CID: 153425453
• Molecular Formula: C66H54F8Ir2N10-8
• Molecular Weight: 1523.65 g/mol
• Exact Mass: 1524.37
• IUPAC Name: bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium)
• SMILES: CC(C)(C)c1c[c-]c(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC(C)(C)c1c[c-]c(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CN1[CH-]N(c2[c-]cc(F)cc2)c2ccccc21.CN1[CH-]N(c2[c-]cc(F)cc2)c2ccccc21.[Ir].[Ir]
• InChI: InChI=1S/2C19H16F3N3.2C14H11FN2.2Ir/c2*1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15(23-14)16-11-17(25-24-16)19(20,21)22;2*1-16-10-17(12-8-6-11(15)7-9-12)14-5-3-2-4-13(14)16;;/h2*4-7,9-11H,1-3H3;2*2-8,10H,1H3;;/q4*-2
• InChIKey: HRKDNDSRAGZVOY-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 92.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1523.65
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium)?

The IUPAC name of bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium) (CID 153425453) is bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium).

What is the SMILES notation for bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium)?

The canonical SMILES for bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium) is CC(C)(C)c1c[c-]c(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CC(C)(C)c1c[c-]c(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CN1[CH-]N(c2[c-]cc(F)cc2)c2ccccc21.CN1[CH-]N(c2[c-]cc(F)cc2)c2ccccc21.[Ir].[Ir].

What is the InChIKey of bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium)?

The InChIKey is HRKDNDSRAGZVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16F3N3.2C14H11FN2.2Ir/c2*1-18(2,3)13-9-7-12(8-10-13)14-5-4-6-15(23-14)16-11-17(25-24-16)19(20,21)22;2*1-16-10-17(12-8-6-11(15)7-9-12)14-5-3-2-4-13(14)16;;/h2*4-7,9-11H,1-3H3;2*2-8,10H,1H3;;/q4*-2;;.

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

bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium) has a molecular weight of 1523.65 g/mol, XLogP of 16.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(4-tert-butylbenzene-6-id-1-yl)-6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-(4-fluorobenzene-6-id-1-yl)-3-methyl-2H-benzimidazol-2-ide);bis(iridium) is sourced from PubChem (CID 153425453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).