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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline

C57H43F8Ir2N11-8 — CID 153425431

About 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline

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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline (PubChem CID 153425431) has the molecular formula C57H43F8Ir2N11-8 and a molecular weight of 1418.47 g/mol. Its IUPAC name is 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline.

Molecular Properties

• Compound Name: 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline
• PubChem CID: 153425431
• Molecular Formula: C57H43F8Ir2N11-8
• Molecular Weight: 1418.47 g/mol
• Exact Mass: 1419.29
• IUPAC Name: 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline
• SMILES: CC(C)(C)c1c[c-]c(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1n[n-]c(-c2nc(-c3[c-]cccc3)cc3ccccc23)n1.[Ir].[Ir]
• InChI: InChI=1S/C19H16F3N3.C18H9F3N4.2C10H9FN2.2Ir/c1-18(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;19-18(20,21)17-23-16(24-25-17)15-13-9-5-4-8-12(13)10-14(22-15)11-6-2-1-3-7-11;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h4-7,9-11H,1-3H3;1-6,8-10H;2*2-4,6-8H,1H3;;/q4*-2
• InChIKey: MPXFGTXWMRSITF-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 105.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1418.47
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline?

The IUPAC name of 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline (CID 153425431) is 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline.

What is the SMILES notation for 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline?

The canonical SMILES for 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline is CC(C)(C)c1c[c-]c(-c2cccc(-c3cc(C(F)(F)F)n[n-]3)n2)cc1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.CN1C=CN(c2[c-]cc(F)cc2)[CH-]1.FC(F)(F)c1n[n-]c(-c2nc(-c3[c-]cccc3)cc3ccccc23)n1.[Ir].[Ir].

What is the InChIKey of 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline?

The InChIKey is MPXFGTXWMRSITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3.C18H9F3N4.2C10H9FN2.2Ir/c1-18(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;19-18(20,21)17-23-16(24-25-17)15-13-9-5-4-8-12(13)10-14(22-15)11-6-2-1-3-7-11;2*1-12-6-7-13(8-12)10-4-2-9(11)3-5-10;;/h4-7,9-11H,1-3H3;1-6,8-10H;2*2-4,6-8H,1H3;;/q4*-2;;.

What are the key properties of 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline?

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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline has a molecular weight of 1418.47 g/mol, XLogP of 12.95, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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-imidazol-2-ide);bis(iridium);3-phenyl-1-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]isoquinoline is sourced from PubChem (CID 153425431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).