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

C44H41BN2O5 — CID 139778143

IUPACdioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium)
SMILES[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(O[n+]2ccccc2)cc1.c1ccc(O[n+]2ccccc2)cc1
InChIInChI=1S/C22H21BO3.2C11H10NO/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*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,11-16H,10,17-18H2;2*1-10H/q-2;2*+1
InChIKeyRVYNPSPZPUNXNS-UHFFFAOYSA-N
MW688.63 g/mol
LogP6.16
Rot. Bonds12

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

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium) (PubChem CID 139778143) has the molecular formula C44H41BN2O5 and a molecular weight of 688.63 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium).

Molecular Properties

Compound Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium)
PubChem CID139778143
Molecular FormulaC44H41BN2O5
Molecular Weight688.63 g/mol
Exact Mass688.31
IUPAC Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium)
SMILES[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(O[n+]2ccccc2)cc1.c1ccc(O[n+]2ccccc2)cc1
InChIInChI=1S/C22H21BO3.2C11H10NO/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*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,11-16H,10,17-18H2;2*1-10H/q-2;2*+1
InChIKeyRVYNPSPZPUNXNS-UHFFFAOYSA-N
XLogP6.16
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium)?
The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium) (CID 139778143) is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium).
What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium)?
The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium) is [O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(O[n+]2ccccc2)cc1.c1ccc(O[n+]2ccccc2)cc1.
What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium)?
The InChIKey is RVYNPSPZPUNXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C11H10NO/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*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,11-16H,10,17-18H2;2*1-10H/q-2;2*+1.
What are the key properties of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium)?
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium) has a molecular weight of 688.63 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-phenoxypyridin-1-ium) is sourced from PubChem (CID 139778143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).