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

C21H22F3IrN2O4- — CID 58330979

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

1,3-dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline (PubChem CID 58330979) has the molecular formula C21H22F3IrN2O4- and a molecular weight of 615.63 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline.

Molecular Properties

• Compound Name: 1,3-dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline
• PubChem CID: 58330979
• Molecular Formula: C21H22F3IrN2O4-
• Molecular Weight: 615.63 g/mol
• Exact Mass: 616.12
• IUPAC Name: 1,3-dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline
• SMILES: COC(O)CC(O)OC.Cc1nc2ccccc2nc1-c1[c-]cc(C(F)(F)F)cc1.[Ir]
• InChI: InChI=1S/C16H10F3N2.C5H12O4.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;1-8-4(6)3-5(7)9-2;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1
• InChIKey: VKTRSHYQHXXNRE-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 84.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1,3-dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline (CID 58330979) is 1,3-dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline.

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

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

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

The InChIKey is VKTRSHYQHXXNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N2.C5H12O4.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;1-8-4(6)3-5(7)9-2;/h2-6,8-9H,1H3;4-7H,3H2,1-2H3;/q-1;;.

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

1,3-dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline has a molecular weight of 615.63 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropane-1,3-diol;iridium;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]quinoxaline is sourced from PubChem (CID 58330979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).