1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine

C52H32F13Ir4N9-4 — CID 158575039

About 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine

1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine (PubChem CID 158575039) has the molecular formula C52H32F13Ir4N9-4 and a molecular weight of 1798.73 g/mol. Its IUPAC name is 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine.

Molecular Properties

• Compound Name: 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine
• PubChem CID: 158575039
• Molecular Formula: C52H32F13Ir4N9-4
• Molecular Weight: 1798.73 g/mol
• Exact Mass: 1801.11
• IUPAC Name: 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine
• SMILES: Cc1c[c-]c(-n2ccc(C(F)(F)F)n2)cc1.FC(F)(F)c1ccn(-c2[c-]ccc(-c3ccccc3)c2)n1.FC(F)(F)c1nn(-c2[c-]cccc2)cc1-c1ccncc1.Fc1ccc[c-]c1-n1ccc(C(F)(F)F)n1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C16H10F3N2.C15H9F3N3.C11H8F3N2.C10H5F4N2.4Ir/c17-16(18,19)15-9-10-21(20-15)14-8-4-7-13(11-14)12-5-2-1-3-6-12;16-15(17,18)14-13(11-6-8-19-9-7-11)10-21(20-14)12-4-2-1-3-5-12;1-8-2-4-9(5-3-8)16-7-6-10(15-16)11(12,13)14;11-7-3-1-2-4-8(7)16-6-5-9(15-16)10(12,13)14;;;;/h1-7,9-11H;1-4,6-10H;2-4,6-7H,1H3;1-3,5-6H;;;;/q4*-1
• InChIKey: XPXPLHZNXXQOLD-UHFFFAOYSA-N
• XLogP: 13.93
• TPSA: 84.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1798.73
LogP ≤ 5	13.93
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 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine?

The IUPAC name of 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine (CID 158575039) is 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine.

What is the SMILES notation for 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine?

The canonical SMILES for 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine is Cc1c[c-]c(-n2ccc(C(F)(F)F)n2)cc1.FC(F)(F)c1ccn(-c2[c-]ccc(-c3ccccc3)c2)n1.FC(F)(F)c1nn(-c2[c-]cccc2)cc1-c1ccncc1.Fc1ccc[c-]c1-n1ccc(C(F)(F)F)n1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine?

The InChIKey is XPXPLHZNXXQOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N2.C15H9F3N3.C11H8F3N2.C10H5F4N2.4Ir/c17-16(18,19)15-9-10-21(20-15)14-8-4-7-13(11-14)12-5-2-1-3-6-12;16-15(17,18)14-13(11-6-8-19-9-7-11)10-21(20-14)12-4-2-1-3-5-12;1-8-2-4-9(5-3-8)16-7-6-10(15-16)11(12,13)14;11-7-3-1-2-4-8(7)16-6-5-9(15-16)10(12,13)14;;;;/h1-7,9-11H;1-4,6-10H;2-4,6-7H,1H3;1-3,5-6H;;;;/q4*-1;;;;.

What are the key properties of 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine?

1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine has a molecular weight of 1798.73 g/mol, XLogP of 13.93, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorobenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;tetrakis(iridium);1-(4-methylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;1-(3-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyrazole;4-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]pyridine is sourced from PubChem (CID 158575039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).