dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile)

C38H39BN4O5 — CID 139778307

About dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile)

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile) (PubChem CID 139778307) has the molecular formula C38H39BN4O5 and a molecular weight of 642.57 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile).

Molecular Properties

• Compound Name: dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile)
• PubChem CID: 139778307
• Molecular Formula: C38H39BN4O5
• Molecular Weight: 642.57 g/mol
• Exact Mass: 642.30
• IUPAC Name: dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile)
• SMILES: CCO[n+]1ccc(C#N)cc1.CCO[n+]1ccc(C#N)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21BO3.2C8H9N2O/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*1-2-11-10-5-3-8(7-9)4-6-10/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1
• InChIKey: AABATGKAQAFFJN-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 129.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	3.11
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-ethoxypyridin-1-ium-4-carbonitrile)?

The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile) (CID 139778307) is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile).

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

The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile) is CCO[n+]1ccc(C#N)cc1.CCO[n+]1ccc(C#N)cc1.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.

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

The InChIKey is AABATGKAQAFFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C8H9N2O/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*1-2-11-10-5-3-8(7-9)4-6-10/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1.

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

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile) has a molecular weight of 642.57 g/mol, XLogP of 3.11, 12 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-ethoxypyridin-1-ium-4-carbonitrile) is sourced from PubChem (CID 139778307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).