dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)

C52H53BN2O9 — CID 139778090

About dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)

dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) (PubChem CID 139778090) has the molecular formula C52H53BN2O9 and a molecular weight of 860.81 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate).

Molecular Properties

• Compound Name: dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
• PubChem CID: 139778090
• Molecular Formula: C52H53BN2O9
• Molecular Weight: 860.81 g/mol
• Exact Mass: 860.38
• IUPAC Name: dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
• SMILES: CCO[n+]1ccccc1C(=O)Oc1cccc(C)c1.CCO[n+]1ccccc1C(=O)Oc1cccc(C)c1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21BO3.2C15H16NO3/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-3-18-16-10-5-4-9-14(16)15(17)19-13-8-6-7-12(2)11-13/h1-9,11-16H,10,17-18H2;2*4-11H,3H2,1-2H3/q-2;2*+1
• InChIKey: FEOYYWZKUJOPBL-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 134.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.81
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)?

The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) (CID 139778090) is dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate).

What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)?

The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) is CCO[n+]1ccccc1C(=O)Oc1cccc(C)c1.CCO[n+]1ccccc1C(=O)Oc1cccc(C)c1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)?

The InChIKey is FEOYYWZKUJOPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C15H16NO3/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-3-18-16-10-5-4-9-14(16)15(17)19-13-8-6-7-12(2)11-13/h1-9,11-16H,10,17-18H2;2*4-11H,3H2,1-2H3/q-2;2*+1.

What are the key properties of dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)?

dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) has a molecular weight of 860.81 g/mol, XLogP of 6.42, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) is sourced from PubChem (CID 139778090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).