1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid

C109H93F4Ir4N10O10-5 — CID 158854123

About 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid (PubChem CID 158854123) has the molecular formula C109H93F4Ir4N10O10-5 and a molecular weight of 2547.86 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid.

Molecular Properties

• Compound Name: 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid
• PubChem CID: 158854123
• Molecular Formula: C109H93F4Ir4N10O10-5
• Molecular Weight: 2547.86 g/mol
• Exact Mass: 2549.56
• IUPAC Name: 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid
• SMILES: CC(O)CC(C)O.COC(O)CC(O)OC.Fc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Fc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Fc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Fc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.O=C(O)C1CCC[N-]1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C22H14FN2.C6H5NO2.C5H8NO2.C5H12O4.C5H12O2.4Ir/c4*23-19-13-11-16(12-14-19)20-15-24-21(17-7-3-1-4-8-17)22(25-20)18-9-5-2-6-10-18;8-6(9)5-3-1-2-4-7-5;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;1-4(6)3-5(2)7;;;;/h4*1-7,9-15H;1-4H,(H,8,9);4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;;/q4*-1;;-1
• InChIKey: UKUWHZOKUSDTKV-UHFFFAOYSA-N
• XLogP: 22.49
• TPSA: 304.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2547.86
LogP ≤ 5	22.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid?

The IUPAC name of 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid (CID 158854123) is 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid.

What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid?

The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid is CC(O)CC(C)O.COC(O)CC(O)OC.Fc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Fc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Fc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.Fc1ccc(-c2cnc(-c3[c-]cccc3)c(-c3ccccc3)n2)cc1.O=C(O)C1CCC[N-]1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid?

The InChIKey is UKUWHZOKUSDTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H14FN2.C6H5NO2.C5H8NO2.C5H12O4.C5H12O2.4Ir/c4*23-19-13-11-16(12-14-19)20-15-24-21(17-7-3-1-4-8-17)22(25-20)18-9-5-2-6-10-18;8-6(9)5-3-1-2-4-7-5;7-5(8)4-2-1-3-6-4;1-8-4(6)3-5(7)9-2;1-4(6)3-5(2)7;;;;/h4*1-7,9-15H;1-4H,(H,8,9);4H,1-3H2,(H,7,8);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;;/q4*-1;;-1;;;;;;.

What are the key properties of 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid?

1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid has a molecular weight of 2547.86 g/mol, XLogP of 22.49, 20 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropane-1,3-diol;tetrakis(5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine);tetrakis(iridium);pentane-2,4-diol;pyridine-2-carboxylic acid;pyrrolidin-1-ide-2-carboxylic acid is sourced from PubChem (CID 158854123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).