1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid

C111H109Ir5N12O11-5 — CID 157475111

About 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid (PubChem CID 157475111) has the molecular formula C111H109Ir5N12O11-5 and a molecular weight of 2748.25 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid
• PubChem CID: 157475111
• Molecular Formula: C111H109Ir5N12O11-5
• Molecular Weight: 2748.25 g/mol
• Exact Mass: 2750.65
• IUPAC Name: 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid
• SMILES: C/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/5C16H13N2.C8H9NO.C7H6O2.C6H5NO2.C5H12O4.C5H12O2.5Ir/c5*1-11-10-17-16(12(2)18-11)15-9-5-7-13-6-3-4-8-14(13)15;1-9-6-7-4-2-3-5-8(7)10;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;1-4(6)3-5(2)7;;;;;/h5*3-8,10H,1-2H3;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;/b;;;;;9-6+
• InChIKey: YPEZADLZTNEKBF-ABGJXOQZSA-N
• XLogP: 21.43
• TPSA: 348.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2748.25
LogP ≤ 5	21.43
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

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'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid?

The IUPAC name of 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid (CID 157475111) is 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid.

What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid?

The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid is C/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.Cc1cnc(-c2[c-]ccc3ccccc23)c(C)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid?

The InChIKey is YPEZADLZTNEKBF-ABGJXOQZSA-N. The full InChI is InChI=1S/5C16H13N2.C8H9NO.C7H6O2.C6H5NO2.C5H12O4.C5H12O2.5Ir/c5*1-11-10-17-16(12(2)18-11)15-9-5-7-13-6-3-4-8-14(13)15;1-9-6-7-4-2-3-5-8(7)10;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;1-4(6)3-5(2)7;;;;;/h5*3-8,10H,1-2H3;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;/b;;;;;9-6+;;;;;;;;;.

What are the key properties of 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid?

1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid has a molecular weight of 2748.25 g/mol, XLogP of 21.43, 14 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropane-1,3-diol;pentakis(3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine);2-hydroxybenzaldehyde;pentakis(iridium);2-(methyliminomethyl)phenol;pentane-2,4-diol;pyridine-2-carboxylic acid is sourced from PubChem (CID 157475111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).