1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid

C96H95Ir4N9O11-4 — CID 158704207

About 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid (PubChem CID 158704207) has the molecular formula C96H95Ir4N9O11-4 and a molecular weight of 2319.74 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
• PubChem CID: 158704207
• Molecular Formula: C96H95Ir4N9O11-4
• Molecular Weight: 2319.74 g/mol
• Exact Mass: 2321.57
• IUPAC Name: 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
• SMILES: C=CCOC(O)CC(C)O.C=Cc1ccc(CCC(O)CC(C)O)cc1.COC(O)CC(O)OC.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1
• InChI: InChI=1S/4C16H11N2.C14H20O2.C7H14O3.C6H5NO2.C5H12O4.4Ir/c4*1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;1-3-4-10-7(9)5-6(2)8;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;/h4*1-9,11-12H;3-7,11,14-16H,1,8-10H2,2H3;3,6-9H,1,4-5H2,2H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: IZYUWXYUSCBQED-UHFFFAOYSA-N
• XLogP: 17.19
• TPSA: 302.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2319.74
LogP ≤ 5	17.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?

The IUPAC name of 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid (CID 158704207) is 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid.

What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?

The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid is C=CCOC(O)CC(C)O.C=Cc1ccc(CCC(O)CC(C)O)cc1.COC(O)CC(O)OC.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.

What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?

The InChIKey is IZYUWXYUSCBQED-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H11N2.C14H20O2.C7H14O3.C6H5NO2.C5H12O4.4Ir/c4*1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;1-3-4-10-7(9)5-6(2)8;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;/h4*1-9,11-12H;3-7,11,14-16H,1,8-10H2,2H3;3,6-9H,1,4-5H2,2H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?

1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid has a molecular weight of 2319.74 g/mol, XLogP of 17.19, 24 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropane-1,3-diol;6-(4-ethenylphenyl)hexane-2,4-diol;tetrakis(iridium);tetrakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid is sourced from PubChem (CID 158704207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).