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

C27H23F6IrN2O4- — CID 58672276

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

1,3-dimethoxypropane-1,3-diol;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (PubChem CID 58672276) has the molecular formula C27H23F6IrN2O4- and a molecular weight of 745.70 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

Molecular Properties

• Compound Name: 1,3-dimethoxypropane-1,3-diol;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
• PubChem CID: 58672276
• Molecular Formula: C27H23F6IrN2O4-
• Molecular Weight: 745.70 g/mol
• Exact Mass: 746.12
• IUPAC Name: 1,3-dimethoxypropane-1,3-diol;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline
• SMILES: COC(O)CC(O)OC.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir]
• InChI: InChI=1S/C22H11F6N2.C5H12O4.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-8-4(6)3-5(7)9-2;/h1-7,9-12H;4-7H,3H2,1-2H3;/q-1
• InChIKey: NNNFSBNCCUVFMQ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 84.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.70
LogP ≤ 5	6.11
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-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline?

The IUPAC name of 1,3-dimethoxypropane-1,3-diol;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline (CID 58672276) is 1,3-dimethoxypropane-1,3-diol;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline.

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

The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is COC(O)CC(O)OC.FC(F)(F)c1c[c-]c(-c2nc3ccccc3nc2-c2ccc(C(F)(F)F)cc2)cc1.[Ir].

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

The InChIKey is NNNFSBNCCUVFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6N2.C5H12O4.Ir/c23-21(24,25)15-9-5-13(6-10-15)19-20(30-18-4-2-1-3-17(18)29-19)14-7-11-16(12-8-14)22(26,27)28;1-8-4(6)3-5(7)9-2;/h1-7,9-12H;4-7H,3H2,1-2H3;/q-1;;.

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

1,3-dimethoxypropane-1,3-diol;iridium;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline has a molecular weight of 745.70 g/mol, XLogP of 6.11, 6 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-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]quinoxaline is sourced from PubChem (CID 58672276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).