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

C62H57BN2O9 — CID 139778006

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

dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) (PubChem CID 139778006) has the molecular formula C62H57BN2O9 and a molecular weight of 984.95 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate).

Molecular Properties

• Compound Name: dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
• PubChem CID: 139778006
• Molecular Formula: C62H57BN2O9
• Molecular Weight: 984.95 g/mol
• Exact Mass: 984.42
• IUPAC Name: dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
• SMILES: CCO[n+]1ccccc1C(=O)Oc1ccc(-c2ccccc2)cc1.CCO[n+]1ccccc1C(=O)Oc1ccc(-c2ccccc2)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21BO3.2C20H18NO3/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*1-2-23-21-15-7-6-10-19(21)20(22)24-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h1-9,11-16H,10,17-18H2;2*3-15H,2H2,1H3/q-2;2*+1
• InChIKey: QFWBPTMCKWRSPO-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 134.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	984.95
LogP ≤ 5	9.14
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((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)?

The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) (CID 139778006) is dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate).

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

The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) is CCO[n+]1ccccc1C(=O)Oc1ccc(-c2ccccc2)cc1.CCO[n+]1ccccc1C(=O)Oc1ccc(-c2ccccc2)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.

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

The InChIKey is QFWBPTMCKWRSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C20H18NO3/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*1-2-23-21-15-7-6-10-19(21)20(22)24-18-13-11-17(12-14-18)16-8-4-3-5-9-16/h1-9,11-16H,10,17-18H2;2*3-15H,2H2,1H3/q-2;2*+1.

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

dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) has a molecular weight of 984.95 g/mol, XLogP of 9.14, 18 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((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate) is sourced from PubChem (CID 139778006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).