CID 158585281

C26H30BClO4 — CID 158585281

IUPAC—
SMILESCCCC(=O)[ClH2+2].[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.C4H9ClO/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;1-2-3-4(5)6/h1-9,11-16H,10,17-18H2;2-3,5H2,1H3/q-2;+2
InChIKeyYKLVXIYXPQJYTM-UHFFFAOYSA-N
MW452.79 g/mol
LogP2.85
Rot. Bonds10

About CID 158585281

CID 158585281 (PubChem CID 158585281) has the molecular formula C26H30BClO4 and a molecular weight of 452.79 g/mol.

Molecular Properties

Compound NameCID 158585281
PubChem CID158585281
Molecular FormulaC26H30BClO4
Molecular Weight452.79 g/mol
Exact Mass452.19
IUPAC Name—
SMILESCCCC(=O)[ClH2+2].[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.C4H9ClO/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;1-2-3-4(5)6/h1-9,11-16H,10,17-18H2;2-3,5H2,1H3/q-2;+2
InChIKeyYKLVXIYXPQJYTM-UHFFFAOYSA-N
XLogP2.85
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.79
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diazanium;dioxido(4,4,4-triphenylbutoxy)borane
CID 67565770
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-naphthalen-1-ylpyridin-1-ium)
CID 139778207
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-octylpyridin-1-ium)
CID 139778312
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxypyridin-1-ium-4-carbonitrile)
CID 139778307
dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
CID 139778006
tetramethylazanium;4,4,4-triphenylbutoxyboronic acid
CID 19790640
lithium;hydride;4,4,4-triphenylbutoxyboronic acid
CID 173103949
dioxido(4,4,4-triphenylbutoxy)borane;bis((3-methylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
CID 139778090
4,4,4-triphenylbutyl 3-oxobutanoate
CID 174480390
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(4-methylphenoxy)pyridin-1-ium)
CID 139778279
bis(2-cyclopentyloxy-1-ethoxypyridin-1-ium);dioxido(4,4,4-triphenylbutoxy)borane
CID 139778187
methyl-oxo-(4,4,4-triphenylbutoxy)phosphanium
CID 162300033

Frequently Asked Questions

What is the IUPAC name of CID 158585281?
The IUPAC name of CID 158585281 (CID 158585281) is not available.
What is the SMILES notation for CID 158585281?
The canonical SMILES for CID 158585281 is CCCC(=O)[ClH2+2].[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 158585281?
The InChIKey is YKLVXIYXPQJYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.C4H9ClO/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;1-2-3-4(5)6/h1-9,11-16H,10,17-18H2;2-3,5H2,1H3/q-2;+2.
What are the key properties of CID 158585281?
CID 158585281 has a molecular weight of 452.79 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158585281 is sourced from PubChem (CID 158585281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).