iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

C21H16F3IrN3O-2 — CID 59431387

About iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (PubChem CID 59431387) has the molecular formula C21H16F3IrN3O-2 and a molecular weight of 575.59 g/mol. Its IUPAC name is iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.

Molecular Properties

• Compound Name: iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
• PubChem CID: 59431387
• Molecular Formula: C21H16F3IrN3O-2
• Molecular Weight: 575.59 g/mol
• Exact Mass: 576.09
• IUPAC Name: iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
• SMILES: CC(=O)c1[n-]c2ccccc2c1C.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir]
• InChI: InChI=1S/C11H11NO.C10H6F3N2.Ir/c1-7-9-5-3-4-6-10(9)12-11(7)8(2)13;11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;/h3-6H,1-2H3,(H,12,13);1-4,6-7H;/q;-1;/p-1
• InChIKey: DPWJTQNBTUWPLH-UHFFFAOYSA-M
• XLogP: 5.00
• TPSA: 48.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

The IUPAC name of iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (CID 59431387) is iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.

What is the SMILES notation for iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

The canonical SMILES for iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is CC(=O)c1[n-]c2ccccc2c1C.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.[Ir].

What is the InChIKey of iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

The InChIKey is DPWJTQNBTUWPLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11NO.C10H6F3N2.Ir/c1-7-9-5-3-4-6-10(9)12-11(7)8(2)13;11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;/h3-6H,1-2H3,(H,12,13);1-4,6-7H;/q;-1;/p-1.

What are the key properties of iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole has a molecular weight of 575.59 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-(3-methylindol-1-id-2-yl)ethanone;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is sourced from PubChem (CID 59431387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).