1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C129H120F3Ir6N24O11-7 — CID 162184532

About 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 162184532) has the molecular formula C129H120F3Ir6N24O11-7 and a molecular weight of 3392.83 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 162184532
• Molecular Formula: C129H120F3Ir6N24O11-7
• Molecular Weight: 3392.83 g/mol
• Exact Mass: 3395.73
• IUPAC Name: 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: C/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/6C15H12N3.C8H4F3N4.C8H9NO.C7H6O2.C6H5NO2.C5H12O4.C5H12O2.6Ir/c6*1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;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;;;;;;/h6*2-8,10-11H,1H3;1-4H;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;;;;/q7*-1;;;;;;;;;;;/b;;;;;;;9-6+
• InChIKey: DEURHRPLHQFRFW-QVWJTCDUSA-N
• XLogP: 22.63
• TPSA: 456.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 33
• Rotatable Bonds: 22
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3392.83
LogP ≤ 5	22.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	33

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;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 162184532) is 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is C/N=C/c1ccccc1O.CC(O)CC(C)O.COC(O)CC(O)OC.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.Cc1nnc(-c2[c-]cccc2)n1-c1ccccc1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.O=Cc1ccccc1O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is DEURHRPLHQFRFW-QVWJTCDUSA-N. The full InChI is InChI=1S/6C15H12N3.C8H4F3N4.C8H9NO.C7H6O2.C6H5NO2.C5H12O4.C5H12O2.6Ir/c6*1-12-16-17-15(13-8-4-2-5-9-13)18(12)14-10-6-3-7-11-14;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;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;;;;;;/h6*2-8,10-11H,1H3;1-4H;2-6,10H,1H3;1-5,9H;1-4H,(H,8,9);4-7H,3H2,1-2H3;4-7H,3H2,1-2H3;;;;;;/q7*-1;;;;;;;;;;;/b;;;;;;;9-6+;;;;;;;;;;.

What are the key properties of 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 3392.83 g/mol, XLogP of 22.63, 22 rotatable bonds, 7 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropane-1,3-diol;2-hydroxybenzaldehyde;hexakis(iridium);2-(methyliminomethyl)phenol;hexakis(3-methyl-4-phenyl-5-phenyl-1,2,4-triazole);pentane-2,4-diol;pyridine-2-carboxylic acid;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 162184532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).