dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)

C54H61BN2O7 — CID 139778201

About dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium) (PubChem CID 139778201) has the molecular formula C54H61BN2O7 and a molecular weight of 860.90 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium).

Molecular Properties

• Compound Name: dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)
• PubChem CID: 139778201
• Molecular Formula: C54H61BN2O7
• Molecular Weight: 860.90 g/mol
• Exact Mass: 860.46
• IUPAC Name: dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)
• SMILES: CCO[n+]1ccccc1Oc1ccc(C(C)C)cc1.CCO[n+]1ccccc1Oc1ccc(C(C)C)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21BO3.2C16H20NO2/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*1-4-18-17-12-6-5-7-16(17)19-15-10-8-14(9-11-15)13(2)3/h1-9,11-16H,10,17-18H2;2*5-13H,4H2,1-3H3/q-2;2*+1
• InChIKey: LZKQXANZVVLGKT-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 100.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.90
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)?

The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium) (CID 139778201) is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium).

What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)?

The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium) is CCO[n+]1ccccc1Oc1ccc(C(C)C)cc1.CCO[n+]1ccccc1Oc1ccc(C(C)C)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)?

The InChIKey is LZKQXANZVVLGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C16H20NO2/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*1-4-18-17-12-6-5-7-16(17)19-15-10-8-14(9-11-15)13(2)3/h1-9,11-16H,10,17-18H2;2*5-13H,4H2,1-3H3/q-2;2*+1.

What are the key properties of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium)?

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium) has a molecular weight of 860.90 g/mol, XLogP of 9.20, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-propan-2-ylphenoxy)pyridin-1-ium) is sourced from PubChem (CID 139778201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).