iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol

C21H22F3IrN2O2- — CID 58330987

About iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol

iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol (PubChem CID 58330987) has the molecular formula C21H22F3IrN2O2- and a molecular weight of 583.63 g/mol. Its IUPAC name is iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol.

Molecular Properties

• Compound Name: iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
• PubChem CID: 58330987
• Molecular Formula: C21H22F3IrN2O2-
• Molecular Weight: 583.63 g/mol
• Exact Mass: 584.13
• IUPAC Name: iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol
• SMILES: CC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.[Ir]
• InChI: InChI=1S/C16H10F3N2.C5H12O2.Ir/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;1-4(6)3-5(2)7;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1
• InChIKey: IFRHZMJUFOBJCQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 66.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.63
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol?

The IUPAC name of iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol (CID 58330987) is iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol.

What is the SMILES notation for iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol?

The canonical SMILES for iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol is CC(O)CC(C)O.Cc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.[Ir].

What is the InChIKey of iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol?

The InChIKey is IFRHZMJUFOBJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N2.C5H12O2.Ir/c1-10-15(21-14-5-3-2-4-13(14)20-10)11-6-8-12(9-7-11)16(17,18)19;1-4(6)3-5(2)7;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1;;.

What are the key properties of iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol?

iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol has a molecular weight of 583.63 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline;pentane-2,4-diol is sourced from PubChem (CID 58330987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).