1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid

C117H134Ir5N20O10-6 — CID 160685273

About 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid

1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid (PubChem CID 160685273) has the molecular formula C117H134Ir5N20O10-6 and a molecular weight of 2941.57 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid
• PubChem CID: 160685273
• Molecular Formula: C117H134Ir5N20O10-6
• Molecular Weight: 2941.57 g/mol
• Exact Mass: 2943.88
• IUPAC Name: 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid
• SMILES: CC(C)C(O)CC(O)C(C)C.CC(C)C(O)CC(O)C(C)C.COC(O)CC(O)OC.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/5C16H14N3.2C9H20O2.C8H7N4.C6H5NO2.C5H12O4.5Ir/c5*1-12-8-6-7-11-15(12)19-13(2)17-16(18-19)14-9-4-3-5-10-14;2*1-6(2)8(10)5-9(11)7(3)4;1-6-10-8(12-11-6)7-4-2-3-5-9-7;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;;/h5*3-9,11H,1-2H3;2*6-11H,5H2,1-4H3;2-5H,1H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;;/q5*-1;;;-1
• InChIKey: RLAHZQGXLMHOQE-UHFFFAOYSA-N
• XLogP: 20.45
• TPSA: 396.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2941.57
LogP ≤ 5	20.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

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;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid?

The IUPAC name of 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid (CID 160685273) is 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid.

What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid?

The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid is CC(C)C(O)CC(O)C(C)C.CC(C)C(O)CC(O)C(C)C.COC(O)CC(O)OC.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1ccccc1-n1nc(-c2[c-]cccc2)nc1C.Cc1n[n-]c(-c2ccccn2)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid?

The InChIKey is RLAHZQGXLMHOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/5C16H14N3.2C9H20O2.C8H7N4.C6H5NO2.C5H12O4.5Ir/c5*1-12-8-6-7-11-15(12)19-13(2)17-16(18-19)14-9-4-3-5-10-14;2*1-6(2)8(10)5-9(11)7(3)4;1-6-10-8(12-11-6)7-4-2-3-5-9-7;8-6(9)5-3-1-2-4-7-5;1-8-4(6)3-5(7)9-2;;;;;/h5*3-9,11H,1-2H3;2*6-11H,5H2,1-4H3;2-5H,1H3;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;;/q5*-1;;;-1;;;;;;;.

What are the key properties of 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid?

1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid has a molecular weight of 2941.57 g/mol, XLogP of 20.45, 24 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethoxypropane-1,3-diol;bis(2,6-dimethylheptane-3,5-diol);pentakis(iridium);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;pentakis(5-methyl-1-(2-methylphenyl)-3-phenyl-1,2,4-triazole);pyridine-2-carboxylic acid is sourced from PubChem (CID 160685273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).