1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid

C113H101Ir5N12O12-5 — CID 157475543

About 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid (PubChem CID 157475543) has the molecular formula C113H101Ir5N12O12-5 and a molecular weight of 2780.21 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(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;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
• PubChem CID: 157475543
• Molecular Formula: C113H101Ir5N12O12-5
• Molecular Weight: 2780.21 g/mol
• Exact Mass: 2782.58
• IUPAC Name: 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid
• SMILES: C/N=C/c1ccccc1O.C=CCOC(O)CC(C)O.COC(O)CC(O)OC.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[c-]1ccccc1-c1cc(-c2ccccc2)ncn1
• InChI: InChI=1S/5C16H11N2.C8H9NO.C7H14O3.C7H6O2.C6H5NO2.C5H12O4.5Ir/c5*1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;1-9-6-7-4-2-3-5-8(7)10;1-3-4-10-7(9)5-6(2)8;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;;/h5*1-9,11-12H;2-6,10H,1H3;3,6-9H,1,4-5H2,2H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;/b;;;;;9-6+
• InChIKey: ZWEOBTBXABREFL-ABGJXOQZSA-N
• XLogP: 21.05
• TPSA: 357.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2780.21
LogP ≤ 5	21.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(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;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid (CID 157475543) is 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(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;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(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;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid is C/N=C/c1ccccc1O.C=CCOC(O)CC(C)O.COC(O)CC(O)OC.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.[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;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?

The InChIKey is ZWEOBTBXABREFL-ABGJXOQZSA-N. The full InChI is InChI=1S/5C16H11N2.C8H9NO.C7H14O3.C7H6O2.C6H5NO2.C5H12O4.5Ir/c5*1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;1-9-6-7-4-2-3-5-8(7)10;1-3-4-10-7(9)5-6(2)8;8-5-6-3-1-2-4-7(6)9;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;;/h5*1-9,11-12H;2-6,10H,1H3;3,6-9H,1,4-5H2,2H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;/b;;;;;9-6+;;;;;;;;;.

What are the key properties of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid?

1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid has a molecular weight of 2780.21 g/mol, XLogP of 21.05, 22 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentakis(6-phenyl-4-phenylpyrimidine);1-prop-2-enoxybutane-1,3-diol;pyridine-2-carboxylic acid is sourced from PubChem (CID 157475543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).